N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(methoxymethyl)indol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(methylamino)imidazo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C111H133F4N35O9 — CID 158407433

IUPACN-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(methoxymethyl)indol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(methylamino)imidazo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3nc(NC)c4ccccn34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3cc(COC)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3nc(N(C)C)c4ccccc43)n2)c(OC(F)F)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3nc(N(C)C)c4ncccc43)n2)c(OC(F)F)cc1N(C)CCN(C)C
InChIInChI=1S/C29H35N7O3.C28H33F2N9O2.C27H32F2N10O2.C27H33N9O2/c1-7-28(37)31-22-16-23(26(39-6)17-25(22)35(4)15-14-34(2)3)32-29-30-13-12-27(33-29)36-18-20(19-38-5)21-10-8-9-11-24(21)36;1-7-25(40)32-19-16-20(23(41-27(29)30)17-22(19)38(6)15-14-36(2)3)33-28-31-13-12-24(34-28)39-21-11-9-8-10-18(21)26(35-39)37(4)5;1-7-23(40)32-17-15-18(21(41-26(28)29)16-20(17)38(6)14-13-36(2)3)33-27-31-12-10-22(34-27)39-19-9-8-11-30-24(19)25(35-39)37(4)5;1-7-24(37)30-19-16-20(23(38-6)17-22(19)35(5)15-14-34(3)4)32-27-29-12-11-18(31-27)26-33-25(28-2)21-10-8-9-13-36(21)26/h7-13,16-18H,1,14-15,19H2,2-6H3,(H,31,37)(H,30,32,33);7-13,16-17,27H,1,14-15H2,2-6H3,(H,32,40)(H,31,33,34);7-12,15-16,26H,1,13-14H2,2-6H3,(H,32,40)(H,31,33,34);7-13,16-17,28H,1,14-15H2,2-6H3,(H,30,37)(H,29,31,32)
InChIKeyGYWKQHMGIRCWSK-UHFFFAOYSA-N
MW2177.51 g/mol
LogP16.24
Rot. Bonds47

About N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(methoxymethyl)indol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(methylamino)imidazo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(methoxymethyl)indol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(methylamino)imidazo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 158407433) has the molecular formula C111H133F4N35O9 and a molecular weight of 2177.51 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(methoxymethyl)indol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(methylamino)imidazo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(methoxymethyl)indol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(methylamino)imidazo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID158407433
Molecular FormulaC111H133F4N35O9
Molecular Weight2177.51 g/mol
Exact Mass2176.10
IUPAC NameN-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(methoxymethyl)indol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(methylamino)imidazo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3nc(NC)c4ccccn34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3cc(COC)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3nc(N(C)C)c4ccccc43)n2)c(OC(F)F)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3nc(N(C)C)c4ncccc43)n2)c(OC(F)F)cc1N(C)CCN(C)C
InChIInChI=1S/C29H35N7O3.C28H33F2N9O2.C27H32F2N10O2.C27H33N9O2/c1-7-28(37)31-22-16-23(26(39-6)17-25(22)35(4)15-14-34(2)3)32-29-30-13-12-27(33-29)36-18-20(19-38-5)21-10-8-9-11-24(21)36;1-7-25(40)32-19-16-20(23(41-27(29)30)17-22(19)38(6)15-14-36(2)3)33-28-31-13-12-24(34-28)39-21-11-9-8-10-18(21)26(35-39)37(4)5;1-7-23(40)32-17-15-18(21(41-26(28)29)16-20(17)38(6)14-13-36(2)3)33-27-31-12-10-22(34-27)39-19-9-8-11-30-24(19)25(35-39)37(4)5;1-7-24(37)30-19-16-20(23(38-6)17-22(19)35(5)15-14-34(3)4)32-27-29-12-11-18(31-27)26-33-25(28-2)21-10-8-9-13-36(21)26/h7-13,16-18H,1,14-15,19H2,2-6H3,(H,31,37)(H,30,32,33);7-13,16-17,27H,1,14-15H2,2-6H3,(H,32,40)(H,31,33,34);7-12,15-16,26H,1,13-14H2,2-6H3,(H,32,40)(H,31,33,34);7-13,16-17,28H,1,14-15H2,2-6H3,(H,30,37)(H,29,31,32)
InChIKeyGYWKQHMGIRCWSK-UHFFFAOYSA-N
XLogP16.24
TPSA428.98 Ų
H-Bond Donors9
H-Bond Acceptors40
Rotatable Bonds47
Heavy Atoms159
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002177.51
LogP ≤ 516.24
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(methoxymethyl)indol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(methylamino)imidazo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(methoxymethyl)indol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(methylamino)imidazo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(methoxymethyl)indol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(methylamino)imidazo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 158407433) is N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(methoxymethyl)indol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(methylamino)imidazo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(methoxymethyl)indol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(methylamino)imidazo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(methoxymethyl)indol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(methylamino)imidazo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3nc(NC)c4ccccn34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3cc(COC)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3nc(N(C)C)c4ccccc43)n2)c(OC(F)F)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3nc(N(C)C)c4ncccc43)n2)c(OC(F)F)cc1N(C)CCN(C)C.
What is the InChIKey of N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(methoxymethyl)indol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(methylamino)imidazo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is GYWKQHMGIRCWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O3.C28H33F2N9O2.C27H32F2N10O2.C27H33N9O2/c1-7-28(37)31-22-16-23(26(39-6)17-25(22)35(4)15-14-34(2)3)32-29-30-13-12-27(33-29)36-18-20(19-38-5)21-10-8-9-11-24(21)36;1-7-25(40)32-19-16-20(23(41-27(29)30)17-22(19)38(6)15-14-36(2)3)33-28-31-13-12-24(34-28)39-21-11-9-8-10-18(21)26(35-39)37(4)5;1-7-23(40)32-17-15-18(21(41-26(28)29)16-20(17)38(6)14-13-36(2)3)33-27-31-12-10-22(34-27)39-19-9-8-11-30-24(19)25(35-39)37(4)5;1-7-24(37)30-19-16-20(23(38-6)17-22(19)35(5)15-14-34(3)4)32-27-29-12-11-18(31-27)26-33-25(28-2)21-10-8-9-13-36(21)26/h7-13,16-18H,1,14-15,19H2,2-6H3,(H,31,37)(H,30,32,33);7-13,16-17,27H,1,14-15H2,2-6H3,(H,32,40)(H,31,33,34);7-12,15-16,26H,1,13-14H2,2-6H3,(H,32,40)(H,31,33,34);7-13,16-17,28H,1,14-15H2,2-6H3,(H,30,37)(H,29,31,32).
What are the key properties of N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(methoxymethyl)indol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(methylamino)imidazo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(methoxymethyl)indol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(methylamino)imidazo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 2177.51 g/mol, XLogP of 16.24, 47 rotatable bonds, 9 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(methoxymethyl)indol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(methylamino)imidazo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 158407433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).