(E)-N-[5-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]but-2-enamide

C27H34ClN7O2S — CID 166626706

About (E)-N-[5-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]but-2-enamide

(E)-N-[5-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]but-2-enamide (PubChem CID 166626706) has the molecular formula C27H34ClN7O2S and a molecular weight of 556.14 g/mol. Its IUPAC name is (E)-N-[5-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[5-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]but-2-enamide
• PubChem CID: 166626706
• Molecular Formula: C27H34ClN7O2S
• Molecular Weight: 556.14 g/mol
• Exact Mass: 555.22
• IUPAC Name: (E)-N-[5-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]but-2-enamide
• SMILES: C/C=C/C(=O)Nc1cc(Nc2ncc(Cl)c(N3CCc4sccc4C3)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C27H34ClN7O2S/c1-6-7-25(36)30-20-14-21(23(37-5)15-22(20)34(4)12-11-33(2)3)31-27-29-16-19(28)26(32-27)35-10-8-24-18(17-35)9-13-38-24/h6-7,9,13-16H,8,10-12,17H2,1-5H3,(H,30,36)(H,29,31,32)/b7-6+
• InChIKey: NDOKGNTXHMTTSX-VOTSOKGWSA-N
• XLogP: 5.02
• TPSA: 85.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.14
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]but-2-enamide?

The IUPAC name of (E)-N-[5-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]but-2-enamide (CID 166626706) is (E)-N-[5-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]but-2-enamide.

What is the SMILES notation for (E)-N-[5-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]but-2-enamide?

The canonical SMILES for (E)-N-[5-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]but-2-enamide is C/C=C/C(=O)Nc1cc(Nc2ncc(Cl)c(N3CCc4sccc4C3)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of (E)-N-[5-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]but-2-enamide?

The InChIKey is NDOKGNTXHMTTSX-VOTSOKGWSA-N. The full InChI is InChI=1S/C27H34ClN7O2S/c1-6-7-25(36)30-20-14-21(23(37-5)15-22(20)34(4)12-11-33(2)3)31-27-29-16-19(28)26(32-27)35-10-8-24-18(17-35)9-13-38-24/h6-7,9,13-16H,8,10-12,17H2,1-5H3,(H,30,36)(H,29,31,32)/b7-6+.

What are the key properties of (E)-N-[5-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]but-2-enamide?

(E)-N-[5-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]but-2-enamide has a molecular weight of 556.14 g/mol, XLogP of 5.02, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[5-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]but-2-enamide is sourced from PubChem (CID 166626706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).