2-[5-fluoro-2-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one

C27H31FN6OS — CID 164709790

About 2-[5-fluoro-2-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one

2-[5-fluoro-2-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one (PubChem CID 164709790) has the molecular formula C27H31FN6OS and a molecular weight of 506.65 g/mol. Its IUPAC name is 2-[5-fluoro-2-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one.

Molecular Properties

• Compound Name: 2-[5-fluoro-2-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one
• PubChem CID: 164709790
• Molecular Formula: C27H31FN6OS
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.23
• IUPAC Name: 2-[5-fluoro-2-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one
• SMILES: Cc1c(-c2nc(Nc3ccc(C4CCN(C)CC4)cn3)ncc2F)sc2c(C(C)C)cn(C)c(=O)c12
• InChI: InChI=1S/C27H31FN6OS/c1-15(2)19-14-34(5)26(35)22-16(3)24(36-25(19)22)23-20(28)13-30-27(32-23)31-21-7-6-18(12-29-21)17-8-10-33(4)11-9-17/h6-7,12-15,17H,8-11H2,1-5H3,(H,29,30,31,32)
• InChIKey: HWPYFSDCAOEVMA-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one?

The IUPAC name of 2-[5-fluoro-2-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one (CID 164709790) is 2-[5-fluoro-2-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one.

What is the SMILES notation for 2-[5-fluoro-2-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one?

The canonical SMILES for 2-[5-fluoro-2-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one is Cc1c(-c2nc(Nc3ccc(C4CCN(C)CC4)cn3)ncc2F)sc2c(C(C)C)cn(C)c(=O)c12.

What is the InChIKey of 2-[5-fluoro-2-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one?

The InChIKey is HWPYFSDCAOEVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6OS/c1-15(2)19-14-34(5)26(35)22-16(3)24(36-25(19)22)23-20(28)13-30-27(32-23)31-21-7-6-18(12-29-21)17-8-10-33(4)11-9-17/h6-7,12-15,17H,8-11H2,1-5H3,(H,29,30,31,32).

What are the key properties of 2-[5-fluoro-2-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one?

2-[5-fluoro-2-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one has a molecular weight of 506.65 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-fluoro-2-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 164709790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).