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

C25H33N7O2S — CID 162691969

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

N-[4-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide (PubChem CID 162691969) has the molecular formula C25H33N7O2S and a molecular weight of 495.65 g/mol. Its IUPAC name is N-[4-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide.

Molecular Properties

• Compound Name: N-[4-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide
• PubChem CID: 162691969
• Molecular Formula: C25H33N7O2S
• Molecular Weight: 495.65 g/mol
• Exact Mass: 495.24
• IUPAC Name: N-[4-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide
• SMILES: COc1cc(NC(=O)CN(C)CCN(C)C)ccc1Nc1nccc(N2CCc3sccc3C2)n1
• InChI: InChI=1S/C25H33N7O2S/c1-30(2)12-13-31(3)17-24(33)27-19-5-6-20(21(15-19)34-4)28-25-26-10-7-23(29-25)32-11-8-22-18(16-32)9-14-35-22/h5-7,9-10,14-15H,8,11-13,16-17H2,1-4H3,(H,27,33)(H,26,28,29)
• InChIKey: PFIALZAPWBAGLL-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 85.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.65
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[4-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide (CID 162691969) is N-[4-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide.

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

The canonical SMILES for N-[4-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide is COc1cc(NC(=O)CN(C)CCN(C)C)ccc1Nc1nccc(N2CCc3sccc3C2)n1.

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

The InChIKey is PFIALZAPWBAGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O2S/c1-30(2)12-13-31(3)17-24(33)27-19-5-6-20(21(15-19)34-4)28-25-26-10-7-23(29-25)32-11-8-22-18(16-32)9-14-35-22/h5-7,9-10,14-15H,8,11-13,16-17H2,1-4H3,(H,27,33)(H,26,28,29).

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

N-[4-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide has a molecular weight of 495.65 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide is sourced from PubChem (CID 162691969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).