N-[5-[[5-cyano-4-(6-tricyclo[3.2.1.02,4]octanylamino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

About N-[5-[[5-cyano-4-(6-tricyclo[3.2.1.02,4]octanylamino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[5-cyano-4-(6-tricyclo[3.2.1.02,4]octanylamino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 165147709) has the molecular formula C28H36N8O2 and a molecular weight of 516.65 g/mol. Its IUPAC name is N-[5-[[5-cyano-4-(6-tricyclo[3.2.1.02,4]octanylamino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name	N-[5-[[5-cyano-4-(6-tricyclo[3.2.1.02,4]octanylamino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
PubChem CID	165147709
Molecular Formula	C28H36N8O2
Molecular Weight	516.65 g/mol
Exact Mass	516.30
IUPAC Name	N-[5-[[5-cyano-4-(6-tricyclo[3.2.1.02,4]octanylamino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
SMILES	C=CC(=O)Nc1cc(Nc2ncc(C#N)c(NC3CC4CC3C3CC43)n2)c(OC)cc1N(C)CCN(C)C
InChI	InChI=1S/C28H36N8O2/c1-6-26(37)31-22-12-23(25(38-5)13-24(22)36(4)8-7-35(2)3)33-28-30-15-17(14-29)27(34-28)32-21-10-16-9-20(21)19-11-18(16)19/h6,12-13,15-16,18-21H,1,7-11H2,2-5H3,(H,31,37)(H2,30,32,33,34)
InChIKey	HZIZVIVXDZOHTJ-UHFFFAOYSA-N
XLogP	3.68
TPSA	118.44 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	11
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
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-[[5-cyano-4-(6-tricyclo[3.2.1.02,4]octanylamino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[5-cyano-4-(6-tricyclo[3.2.1.02,4]octanylamino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 165147709) is N-[5-[[5-cyano-4-(6-tricyclo[3.2.1.02,4]octanylamino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[5-cyano-4-(6-tricyclo[3.2.1.02,4]octanylamino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[5-cyano-4-(6-tricyclo[3.2.1.02,4]octanylamino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(C#N)c(NC3CC4CC3C3CC43)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[5-cyano-4-(6-tricyclo[3.2.1.02,4]octanylamino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is HZIZVIVXDZOHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O2/c1-6-26(37)31-22-12-23(25(38-5)13-24(22)36(4)8-7-35(2)3)33-28-30-15-17(14-29)27(34-28)32-21-10-16-9-20(21)19-11-18(16)19/h6,12-13,15-16,18-21H,1,7-11H2,2-5H3,(H,31,37)(H2,30,32,33,34).

What are the key properties of N-[5-[[5-cyano-4-(6-tricyclo[3.2.1.02,4]octanylamino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[5-cyano-4-(6-tricyclo[3.2.1.02,4]octanylamino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 516.65 g/mol, XLogP of 3.68, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-cyano-4-(6-tricyclo[3.2.1.02,4]octanylamino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 165147709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).