N-[5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-2-[[1-(dimethylamino)cyclopropyl]methyl-methylamino]-4-methoxyphenyl]prop-2-enamide

About N-[5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-2-[[1-(dimethylamino)cyclopropyl]methyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-2-[[1-(dimethylamino)cyclopropyl]methyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 137399368) has the molecular formula C32H36N8O2 and a molecular weight of 564.69 g/mol. Its IUPAC name is N-[5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-2-[[1-(dimethylamino)cyclopropyl]methyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name	N-[5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-2-[[1-(dimethylamino)cyclopropyl]methyl-methylamino]-4-methoxyphenyl]prop-2-enamide
PubChem CID	137399368
Molecular Formula	C32H36N8O2
Molecular Weight	564.69 g/mol
Exact Mass	564.30
IUPAC Name	N-[5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-2-[[1-(dimethylamino)cyclopropyl]methyl-methylamino]-4-methoxyphenyl]prop-2-enamide
SMILES	C=CC(=O)Nc1cc(Nc2nccc(-c3cc(C#N)c4c(c3)c(C)cn4C)n2)c(OC)cc1N(C)CC1(N(C)C)CC1
InChI	InChI=1S/C32H36N8O2/c1-8-29(41)35-25-15-26(28(42-7)16-27(25)40(6)19-32(10-11-32)38(3)4)37-31-34-12-9-24(36-31)21-13-22(17-33)30-23(14-21)20(2)18-39(30)5/h8-9,12-16,18H,1,10-11,19H2,2-7H3,(H,35,41)(H,34,36,37)
InChIKey	LVWZRZNVJFGWGL-UHFFFAOYSA-N
XLogP	5.22
TPSA	111.34 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	10
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-2-[[1-(dimethylamino)cyclopropyl]methyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-2-[[1-(dimethylamino)cyclopropyl]methyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 137399368) is N-[5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-2-[[1-(dimethylamino)cyclopropyl]methyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-2-[[1-(dimethylamino)cyclopropyl]methyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-2-[[1-(dimethylamino)cyclopropyl]methyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cc(C#N)c4c(c3)c(C)cn4C)n2)c(OC)cc1N(C)CC1(N(C)C)CC1.

What is the InChIKey of N-[5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-2-[[1-(dimethylamino)cyclopropyl]methyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is LVWZRZNVJFGWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N8O2/c1-8-29(41)35-25-15-26(28(42-7)16-27(25)40(6)19-32(10-11-32)38(3)4)37-31-34-12-9-24(36-31)21-13-22(17-33)30-23(14-21)20(2)18-39(30)5/h8-9,12-16,18H,1,10-11,19H2,2-7H3,(H,35,41)(H,34,36,37).

What are the key properties of N-[5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-2-[[1-(dimethylamino)cyclopropyl]methyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-2-[[1-(dimethylamino)cyclopropyl]methyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 564.69 g/mol, XLogP of 5.22, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-2-[[1-(dimethylamino)cyclopropyl]methyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 137399368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).