N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(5-ethyl-4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(hydroxymethyl)pyrrolo[3,2-b]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxypyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxypyrrolo[3,2-c]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C110H131N31O11 — CID 157341993

IUPACN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(5-ethyl-4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(hydroxymethyl)pyrrolo[3,2-b]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxypyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxypyrrolo[3,2-c]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(CC)c(-n3ccc4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3ccc4cnc(OC)cc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3ccc4nc(CO)ccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3ccc4nc(OC)ccc43)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C29H35N7O2.3C27H32N8O3/c1-7-20-19-30-29(33-28(20)36-14-13-21-11-9-10-12-24(21)36)32-23-17-22(31-27(37)8-2)25(18-26(23)38-6)35(5)16-15-34(3)4;1-7-25(36)30-19-14-20(23(37-5)15-22(19)34(4)13-12-33(2)3)31-27-28-10-8-24(32-27)35-11-9-18-17-29-26(38-6)16-21(18)35;1-7-25(36)29-19-16-20(23(37-5)17-22(19)34(4)15-14-33(2)3)31-27-28-12-10-24(32-27)35-13-11-18-21(35)8-9-26(30-18)38-6;1-6-26(37)30-20-15-21(24(38-5)16-23(20)34(4)14-13-33(2)3)31-27-28-11-9-25(32-27)35-12-10-19-22(35)8-7-18(17-36)29-19/h8-14,17-19H,2,7,15-16H2,1,3-6H3,(H,31,37)(H,30,32,33);7-11,14-17H,1,12-13H2,2-6H3,(H,30,36)(H,28,31,32);7-13,16-17H,1,14-15H2,2-6H3,(H,29,36)(H,28,31,32);6-12,15-16,36H,1,13-14,17H2,2-5H3,(H,30,37)(H,28,31,32)
InChIKeyBGMSJFSZNGAQPF-UHFFFAOYSA-N
MW2063.46 g/mol
LogP15.44
Rot. Bonds44

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(5-ethyl-4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(hydroxymethyl)pyrrolo[3,2-b]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxypyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxypyrrolo[3,2-c]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(5-ethyl-4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(hydroxymethyl)pyrrolo[3,2-b]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxypyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxypyrrolo[3,2-c]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 157341993) has the molecular formula C110H131N31O11 and a molecular weight of 2063.46 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(5-ethyl-4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(hydroxymethyl)pyrrolo[3,2-b]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxypyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxypyrrolo[3,2-c]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(5-ethyl-4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(hydroxymethyl)pyrrolo[3,2-b]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxypyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxypyrrolo[3,2-c]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID157341993
Molecular FormulaC110H131N31O11
Molecular Weight2063.46 g/mol
Exact Mass2062.06
IUPAC NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(5-ethyl-4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(hydroxymethyl)pyrrolo[3,2-b]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxypyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxypyrrolo[3,2-c]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(CC)c(-n3ccc4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3ccc4cnc(OC)cc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3ccc4nc(CO)ccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3ccc4nc(OC)ccc43)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C29H35N7O2.3C27H32N8O3/c1-7-20-19-30-29(33-28(20)36-14-13-21-11-9-10-12-24(21)36)32-23-17-22(31-27(37)8-2)25(18-26(23)38-6)35(5)16-15-34(3)4;1-7-25(36)30-19-14-20(23(37-5)15-22(19)34(4)13-12-33(2)3)31-27-28-10-8-24(32-27)35-11-9-18-17-29-26(38-6)16-21(18)35;1-7-25(36)29-19-16-20(23(37-5)17-22(19)34(4)15-14-33(2)3)31-27-28-12-10-24(32-27)35-13-11-18-21(35)8-9-26(30-18)38-6;1-6-26(37)30-20-15-21(24(38-5)16-23(20)34(4)14-13-33(2)3)31-27-28-11-9-25(32-27)35-12-10-19-22(35)8-7-18(17-36)29-19/h8-14,17-19H,2,7,15-16H2,1,3-6H3,(H,31,37)(H,30,32,33);7-11,14-17H,1,12-13H2,2-6H3,(H,30,36)(H,28,31,32);7-13,16-17H,1,14-15H2,2-6H3,(H,29,36)(H,28,31,32);6-12,15-16,36H,1,13-14,17H2,2-5H3,(H,30,37)(H,28,31,32)
InChIKeyBGMSJFSZNGAQPF-UHFFFAOYSA-N
XLogP15.44
TPSA427.56 Ų
H-Bond Donors9
H-Bond Acceptors38
Rotatable Bonds44
Heavy Atoms152
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002063.46
LogP ≤ 515.44
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

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

Analyze N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(5-ethyl-4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(hydroxymethyl)pyrrolo[3,2-b]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxypyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxypyrrolo[3,2-c]pyridin-1-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-[(5-ethyl-4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(hydroxymethyl)pyrrolo[3,2-b]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxypyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxypyrrolo[3,2-c]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(5-ethyl-4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(hydroxymethyl)pyrrolo[3,2-b]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxypyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxypyrrolo[3,2-c]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 157341993) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(5-ethyl-4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(hydroxymethyl)pyrrolo[3,2-b]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxypyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxypyrrolo[3,2-c]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(5-ethyl-4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(hydroxymethyl)pyrrolo[3,2-b]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxypyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxypyrrolo[3,2-c]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(5-ethyl-4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(hydroxymethyl)pyrrolo[3,2-b]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxypyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxypyrrolo[3,2-c]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(CC)c(-n3ccc4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3ccc4cnc(OC)cc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3ccc4nc(CO)ccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3ccc4nc(OC)ccc43)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(5-ethyl-4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(hydroxymethyl)pyrrolo[3,2-b]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxypyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxypyrrolo[3,2-c]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is BGMSJFSZNGAQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O2.3C27H32N8O3/c1-7-20-19-30-29(33-28(20)36-14-13-21-11-9-10-12-24(21)36)32-23-17-22(31-27(37)8-2)25(18-26(23)38-6)35(5)16-15-34(3)4;1-7-25(36)30-19-14-20(23(37-5)15-22(19)34(4)13-12-33(2)3)31-27-28-10-8-24(32-27)35-11-9-18-17-29-26(38-6)16-21(18)35;1-7-25(36)29-19-16-20(23(37-5)17-22(19)34(4)15-14-33(2)3)31-27-28-12-10-24(32-27)35-13-11-18-21(35)8-9-26(30-18)38-6;1-6-26(37)30-20-15-21(24(38-5)16-23(20)34(4)14-13-33(2)3)31-27-28-11-9-25(32-27)35-12-10-19-22(35)8-7-18(17-36)29-19/h8-14,17-19H,2,7,15-16H2,1,3-6H3,(H,31,37)(H,30,32,33);7-11,14-17H,1,12-13H2,2-6H3,(H,30,36)(H,28,31,32);7-13,16-17H,1,14-15H2,2-6H3,(H,29,36)(H,28,31,32);6-12,15-16,36H,1,13-14,17H2,2-5H3,(H,30,37)(H,28,31,32).
What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(5-ethyl-4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(hydroxymethyl)pyrrolo[3,2-b]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxypyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxypyrrolo[3,2-c]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(5-ethyl-4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(hydroxymethyl)pyrrolo[3,2-b]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxypyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxypyrrolo[3,2-c]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 2063.46 g/mol, XLogP of 15.44, 44 rotatable bonds, 9 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(5-ethyl-4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(hydroxymethyl)pyrrolo[3,2-b]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxypyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxypyrrolo[3,2-c]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 157341993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).