N-[2-[2-(diethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methylindol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C112H133N29O8 — CID 157216269

IUPACN-[2-[2-(diethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methylindol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(CC)CC.C=CC(=O)Nc1cc(Nc2nccc(-c3nn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3cc(C)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3ccc4ccccc43)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C30H37N7O2.C28H33N7O2.C27H32N8O2.C27H31N7O2/c1-7-29(38)32-24-18-25(28(39-6)19-27(24)35(4)16-17-37(8-2)9-3)34-30-31-15-14-23(33-30)22-20-36(5)26-13-11-10-12-21(22)26;1-7-27(36)30-21-16-22(25(37-6)17-24(21)34(5)15-14-33(3)4)31-28-29-13-12-26(32-28)35-18-19(2)20-10-8-9-11-23(20)35;1-7-25(36)29-20-16-21(24(37-6)17-23(20)34(4)15-14-33(2)3)31-27-28-13-12-19(30-27)26-18-10-8-9-11-22(18)35(5)32-26;1-6-26(35)29-20-17-21(24(36-5)18-23(20)33(4)16-15-32(2)3)30-27-28-13-11-25(31-27)34-14-12-19-9-7-8-10-22(19)34/h7,10-15,18-20H,1,8-9,16-17H2,2-6H3,(H,32,38)(H,31,33,34);7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32);7-13,16-17H,1,14-15H2,2-6H3,(H,29,36)(H,28,30,31);6-14,17-18H,1,15-16H2,2-5H3,(H,29,35)(H,28,30,31)
InChIKeyASLJQPIOTZPNKW-UHFFFAOYSA-N
MW2013.49 g/mol
LogP18.09
Rot. Bonds42

About N-[2-[2-(diethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methylindol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(diethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methylindol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 157216269) has the molecular formula C112H133N29O8 and a molecular weight of 2013.49 g/mol. Its IUPAC name is N-[2-[2-(diethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methylindol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-(diethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methylindol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID157216269
Molecular FormulaC112H133N29O8
Molecular Weight2013.49 g/mol
Exact Mass2012.09
IUPAC NameN-[2-[2-(diethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methylindol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(CC)CC.C=CC(=O)Nc1cc(Nc2nccc(-c3nn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3cc(C)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3ccc4ccccc43)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C30H37N7O2.C28H33N7O2.C27H32N8O2.C27H31N7O2/c1-7-29(38)32-24-18-25(28(39-6)19-27(24)35(4)16-17-37(8-2)9-3)34-30-31-15-14-23(33-30)22-20-36(5)26-13-11-10-12-21(22)26;1-7-27(36)30-21-16-22(25(37-6)17-24(21)34(5)15-14-33(3)4)31-28-29-13-12-26(32-28)35-18-19(2)20-10-8-9-11-23(20)35;1-7-25(36)29-20-16-21(24(37-6)17-23(20)34(4)15-14-33(2)3)31-27-28-13-12-19(30-27)26-18-10-8-9-11-22(18)35(5)32-26;1-6-26(35)29-20-17-21(24(36-5)18-23(20)33(4)16-15-32(2)3)30-27-28-13-11-25(31-27)34-14-12-19-9-7-8-10-22(19)34/h7,10-15,18-20H,1,8-9,16-17H2,2-6H3,(H,32,38)(H,31,33,34);7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32);7-13,16-17H,1,14-15H2,2-6H3,(H,29,36)(H,28,30,31);6-14,17-18H,1,15-16H2,2-5H3,(H,29,35)(H,28,30,31)
InChIKeyASLJQPIOTZPNKW-UHFFFAOYSA-N
XLogP18.09
TPSA363.09 Ų
H-Bond Donors8
H-Bond Acceptors33
Rotatable Bonds42
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002013.49
LogP ≤ 518.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze N-[2-[2-(diethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methylindol-1-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-[2-[2-(diethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methylindol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(diethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methylindol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 157216269) is N-[2-[2-(diethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methylindol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-(diethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methylindol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(diethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methylindol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(CC)CC.C=CC(=O)Nc1cc(Nc2nccc(-c3nn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3cc(C)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3ccc4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[2-[2-(diethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methylindol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is ASLJQPIOTZPNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O2.C28H33N7O2.C27H32N8O2.C27H31N7O2/c1-7-29(38)32-24-18-25(28(39-6)19-27(24)35(4)16-17-37(8-2)9-3)34-30-31-15-14-23(33-30)22-20-36(5)26-13-11-10-12-21(22)26;1-7-27(36)30-21-16-22(25(37-6)17-24(21)34(5)15-14-33(3)4)31-28-29-13-12-26(32-28)35-18-19(2)20-10-8-9-11-23(20)35;1-7-25(36)29-20-16-21(24(37-6)17-23(20)34(4)15-14-33(2)3)31-27-28-13-12-19(30-27)26-18-10-8-9-11-22(18)35(5)32-26;1-6-26(35)29-20-17-21(24(36-5)18-23(20)33(4)16-15-32(2)3)30-27-28-13-11-25(31-27)34-14-12-19-9-7-8-10-22(19)34/h7,10-15,18-20H,1,8-9,16-17H2,2-6H3,(H,32,38)(H,31,33,34);7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32);7-13,16-17H,1,14-15H2,2-6H3,(H,29,36)(H,28,30,31);6-14,17-18H,1,15-16H2,2-5H3,(H,29,35)(H,28,30,31).
What are the key properties of N-[2-[2-(diethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methylindol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
N-[2-[2-(diethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methylindol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 2013.49 g/mol, XLogP of 18.09, 42 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(diethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methylindol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 157216269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).