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]-3-methylbut-2-enamide

C28H36ClN7O2S — CID 162691971

About 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]-3-methylbut-2-enamide

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]-3-methylbut-2-enamide (PubChem CID 162691971) has the molecular formula C28H36ClN7O2S and a molecular weight of 570.16 g/mol. Its IUPAC name is 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]-3-methylbut-2-enamide.

Molecular Properties

• Compound Name: 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]-3-methylbut-2-enamide
• PubChem CID: 162691971
• Molecular Formula: C28H36ClN7O2S
• Molecular Weight: 570.16 g/mol
• Exact Mass: 569.23
• IUPAC Name: 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]-3-methylbut-2-enamide
• SMILES: COc1cc(N(C)CCN(C)C)c(NC(=O)C=C(C)C)cc1Nc1ncc(Cl)c(N2CCc3sccc3C2)n1
• InChI: InChI=1S/C28H36ClN7O2S/c1-18(2)13-26(37)31-21-14-22(24(38-6)15-23(21)35(5)11-10-34(3)4)32-28-30-16-20(29)27(33-28)36-9-7-25-19(17-36)8-12-39-25/h8,12-16H,7,9-11,17H2,1-6H3,(H,31,37)(H,30,32,33)
• InChIKey: YPZYQGPQWWPNLK-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 85.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.16
LogP ≤ 5	5.41
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 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]-3-methylbut-2-enamide?

The IUPAC name of 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]-3-methylbut-2-enamide (CID 162691971) is 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]-3-methylbut-2-enamide.

What is the SMILES notation for 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]-3-methylbut-2-enamide?

The canonical SMILES for 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]-3-methylbut-2-enamide is COc1cc(N(C)CCN(C)C)c(NC(=O)C=C(C)C)cc1Nc1ncc(Cl)c(N2CCc3sccc3C2)n1.

What is the InChIKey of 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]-3-methylbut-2-enamide?

The InChIKey is YPZYQGPQWWPNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN7O2S/c1-18(2)13-26(37)31-21-14-22(24(38-6)15-23(21)35(5)11-10-34(3)4)32-28-30-16-20(29)27(33-28)36-9-7-25-19(17-36)8-12-39-25/h8,12-16H,7,9-11,17H2,1-6H3,(H,31,37)(H,30,32,33).

What are the key properties of 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]-3-methylbut-2-enamide?

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]-3-methylbut-2-enamide has a molecular weight of 570.16 g/mol, XLogP of 5.41, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-3-methylbut-2-enamide is sourced from PubChem (CID 162691971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).