N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[7-(dimethylamino)-1-methylpyrrolo[2,3-c]pyridin-4-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C113H138N32O9 — CID 157471948

IUPACN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[7-(dimethylamino)-1-methylpyrrolo[2,3-c]pyridin-4-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3c[nH]c(=O)c4c3ccn4C)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cccc4c3ccn4C)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cnc(CC)c4c3ccn4C)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cnc(N(C)C)c4c3ccn4C)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C29H37N9O2.C29H36N8O2.C28H33N7O2.C27H32N8O3/c1-9-26(39)32-22-16-23(25(40-8)17-24(22)37(6)15-14-35(2)3)34-29-30-12-10-21(33-29)20-18-31-28(36(4)5)27-19(20)11-13-38(27)7;1-8-21-28-19(11-13-37(28)6)20(18-31-21)22-10-12-30-29(33-22)34-24-16-23(32-27(38)9-2)25(17-26(24)39-7)36(5)15-14-35(3)4;1-7-27(36)30-22-17-23(26(37-6)18-25(22)35(5)16-15-33(2)3)32-28-29-13-11-21(31-28)19-9-8-10-24-20(19)12-14-34(24)4;1-7-24(36)30-20-14-21(23(38-6)15-22(20)34(4)13-12-33(2)3)32-27-28-10-8-19(31-27)18-16-29-26(37)25-17(18)9-11-35(25)5/h9-13,16-18H,1,14-15H2,2-8H3,(H,32,39)(H,30,33,34);9-13,16-18H,2,8,14-15H2,1,3-7H3,(H,32,38)(H,30,33,34);7-14,17-18H,1,15-16H2,2-6H3,(H,30,36)(H,29,31,32);7-11,14-16H,1,12-13H2,2-6H3,(H,29,37)(H,30,36)(H,28,31,32)
InChIKeyBVDIIOQPAWGVIB-UHFFFAOYSA-N
MW2088.56 g/mol
LogP16.15
Rot. Bonds42

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[7-(dimethylamino)-1-methylpyrrolo[2,3-c]pyridin-4-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[7-(dimethylamino)-1-methylpyrrolo[2,3-c]pyridin-4-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 157471948) has the molecular formula C113H138N32O9 and a molecular weight of 2088.56 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[7-(dimethylamino)-1-methylpyrrolo[2,3-c]pyridin-4-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[7-(dimethylamino)-1-methylpyrrolo[2,3-c]pyridin-4-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID157471948
Molecular FormulaC113H138N32O9
Molecular Weight2088.56 g/mol
Exact Mass2087.13
IUPAC NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[7-(dimethylamino)-1-methylpyrrolo[2,3-c]pyridin-4-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3c[nH]c(=O)c4c3ccn4C)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cccc4c3ccn4C)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cnc(CC)c4c3ccn4C)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cnc(N(C)C)c4c3ccn4C)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C29H37N9O2.C29H36N8O2.C28H33N7O2.C27H32N8O3/c1-9-26(39)32-22-16-23(25(40-8)17-24(22)37(6)15-14-35(2)3)34-29-30-12-10-21(33-29)20-18-31-28(36(4)5)27-19(20)11-13-38(27)7;1-8-21-28-19(11-13-37(28)6)20(18-31-21)22-10-12-30-29(33-22)34-24-16-23(32-27(38)9-2)25(17-26(24)39-7)36(5)15-14-35(3)4;1-7-27(36)30-22-17-23(26(37-6)18-25(22)35(5)16-15-33(2)3)32-28-29-13-11-21(31-28)19-9-8-10-24-20(19)12-14-34(24)4;1-7-24(36)30-20-14-21(23(38-6)15-22(20)34(4)13-12-33(2)3)32-27-28-10-8-19(31-27)18-16-29-26(37)25-17(18)9-11-35(25)5/h9-13,16-18H,1,14-15H2,2-8H3,(H,32,39)(H,30,33,34);9-13,16-18H,2,8,14-15H2,1,3-7H3,(H,32,38)(H,30,33,34);7-14,17-18H,1,15-16H2,2-6H3,(H,30,36)(H,29,31,32);7-11,14-16H,1,12-13H2,2-6H3,(H,29,37)(H,30,36)(H,28,31,32)
InChIKeyBVDIIOQPAWGVIB-UHFFFAOYSA-N
XLogP16.15
TPSA412.08 Ų
H-Bond Donors9
H-Bond Acceptors36
Rotatable Bonds42
Heavy Atoms154
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002088.56
LogP ≤ 516.15
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[7-(dimethylamino)-1-methylpyrrolo[2,3-c]pyridin-4-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[7-(dimethylamino)-1-methylpyrrolo[2,3-c]pyridin-4-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[7-(dimethylamino)-1-methylpyrrolo[2,3-c]pyridin-4-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 157471948) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[7-(dimethylamino)-1-methylpyrrolo[2,3-c]pyridin-4-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[7-(dimethylamino)-1-methylpyrrolo[2,3-c]pyridin-4-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[7-(dimethylamino)-1-methylpyrrolo[2,3-c]pyridin-4-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3c[nH]c(=O)c4c3ccn4C)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cccc4c3ccn4C)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cnc(CC)c4c3ccn4C)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cnc(N(C)C)c4c3ccn4C)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[7-(dimethylamino)-1-methylpyrrolo[2,3-c]pyridin-4-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is BVDIIOQPAWGVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N9O2.C29H36N8O2.C28H33N7O2.C27H32N8O3/c1-9-26(39)32-22-16-23(25(40-8)17-24(22)37(6)15-14-35(2)3)34-29-30-12-10-21(33-29)20-18-31-28(36(4)5)27-19(20)11-13-38(27)7;1-8-21-28-19(11-13-37(28)6)20(18-31-21)22-10-12-30-29(33-22)34-24-16-23(32-27(38)9-2)25(17-26(24)39-7)36(5)15-14-35(3)4;1-7-27(36)30-22-17-23(26(37-6)18-25(22)35(5)16-15-33(2)3)32-28-29-13-11-21(31-28)19-9-8-10-24-20(19)12-14-34(24)4;1-7-24(36)30-20-14-21(23(38-6)15-22(20)34(4)13-12-33(2)3)32-27-28-10-8-19(31-27)18-16-29-26(37)25-17(18)9-11-35(25)5/h9-13,16-18H,1,14-15H2,2-8H3,(H,32,39)(H,30,33,34);9-13,16-18H,2,8,14-15H2,1,3-7H3,(H,32,38)(H,30,33,34);7-14,17-18H,1,15-16H2,2-6H3,(H,30,36)(H,29,31,32);7-11,14-16H,1,12-13H2,2-6H3,(H,29,37)(H,30,36)(H,28,31,32).
What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[7-(dimethylamino)-1-methylpyrrolo[2,3-c]pyridin-4-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[7-(dimethylamino)-1-methylpyrrolo[2,3-c]pyridin-4-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 2088.56 g/mol, XLogP of 16.15, 42 rotatable bonds, 9 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[7-(dimethylamino)-1-methylpyrrolo[2,3-c]pyridin-4-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 157471948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).