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

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

N-[5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-(trideuteriomethyl)amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 153487701) has the molecular formula C30H34N8O2 and a molecular weight of 541.67 g/mol. Its IUPAC name is N-[5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-(trideuteriomethyl)amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name	N-[5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-(trideuteriomethyl)amino]-4-methoxyphenyl]prop-2-enamide
PubChem CID	153487701
Molecular Formula	C30H34N8O2
Molecular Weight	541.67 g/mol
Exact Mass	541.30
IUPAC Name	N-[5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-(trideuteriomethyl)amino]-4-methoxyphenyl]prop-2-enamide
SMILES	[2H]C([2H])([2H])N(CCN(C)C)c1cc(OC)c(Nc2nccc(-c3cc(C#N)c4c(c3)c(C)cn4C)n2)cc1NC(=O)C=C
InChI	InChI=1S/C30H34N8O2/c1-8-28(39)33-24-15-25(27(40-7)16-26(24)37(5)12-11-36(3)4)35-30-32-10-9-23(34-30)20-13-21(17-31)29-22(14-20)19(2)18-38(29)6/h8-10,13-16,18H,1,11-12H2,2-7H3,(H,33,39)(H,32,34,35)/i5D3
InChIKey	YVAWLEXXHXBWQC-VPYROQPTSA-N
XLogP	4.69
TPSA	111.34 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	11
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.67
LogP ≤ 5	4.69
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-[2-(dimethylamino)ethyl-(trideuteriomethyl)amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-(trideuteriomethyl)amino]-4-methoxyphenyl]prop-2-enamide (CID 153487701) is N-[5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-(trideuteriomethyl)amino]-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-[2-(dimethylamino)ethyl-(trideuteriomethyl)amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-(trideuteriomethyl)amino]-4-methoxyphenyl]prop-2-enamide is [2H]C([2H])([2H])N(CCN(C)C)c1cc(OC)c(Nc2nccc(-c3cc(C#N)c4c(c3)c(C)cn4C)n2)cc1NC(=O)C=C.

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

The InChIKey is YVAWLEXXHXBWQC-VPYROQPTSA-N. The full InChI is InChI=1S/C30H34N8O2/c1-8-28(39)33-24-15-25(27(40-7)16-26(24)37(5)12-11-36(3)4)35-30-32-10-9-23(34-30)20-13-21(17-31)29-22(14-20)19(2)18-38(29)6/h8-10,13-16,18H,1,11-12H2,2-7H3,(H,33,39)(H,32,34,35)/i5D3.

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

N-[5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-(trideuteriomethyl)amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 541.67 g/mol, XLogP of 4.69, 11 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-[2-(dimethylamino)ethyl-(trideuteriomethyl)amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 153487701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).