3-[[7-[5-(difluoromethyl)-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione

C26H26F2N4O3S — CID 138610044

About 3-[[7-[5-(difluoromethyl)-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione

3-[[7-[5-(difluoromethyl)-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione (PubChem CID 138610044) has the molecular formula C26H26F2N4O3S and a molecular weight of 512.58 g/mol. Its IUPAC name is 3-[[7-[5-(difluoromethyl)-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[[7-[5-(difluoromethyl)-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione
• PubChem CID: 138610044
• Molecular Formula: C26H26F2N4O3S
• Molecular Weight: 512.58 g/mol
• Exact Mass: 512.17
• IUPAC Name: 3-[[7-[5-(difluoromethyl)-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione
• SMILES: Cc1cc(C(F)F)cc(-c2ccnc3cc(Cn4c(=O)ccn(C)c4=O)sc23)c1O[C@H]1CCCNC1
• InChI: InChI=1S/C26H26F2N4O3S/c1-15-10-16(25(27)28)11-20(23(15)35-17-4-3-7-29-13-17)19-5-8-30-21-12-18(36-24(19)21)14-32-22(33)6-9-31(2)26(32)34/h5-6,8-12,17,25,29H,3-4,7,13-14H2,1-2H3/t17-/m0/s1
• InChIKey: KMGKKRKQPHZDSJ-KRWDZBQOSA-N
• XLogP: 4.25
• TPSA: 78.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.58
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[5-(difluoromethyl)-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione?

The IUPAC name of 3-[[7-[5-(difluoromethyl)-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione (CID 138610044) is 3-[[7-[5-(difluoromethyl)-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione.

What is the SMILES notation for 3-[[7-[5-(difluoromethyl)-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione?

The canonical SMILES for 3-[[7-[5-(difluoromethyl)-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione is Cc1cc(C(F)F)cc(-c2ccnc3cc(Cn4c(=O)ccn(C)c4=O)sc23)c1O[C@H]1CCCNC1.

What is the InChIKey of 3-[[7-[5-(difluoromethyl)-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione?

The InChIKey is KMGKKRKQPHZDSJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H26F2N4O3S/c1-15-10-16(25(27)28)11-20(23(15)35-17-4-3-7-29-13-17)19-5-8-30-21-12-18(36-24(19)21)14-32-22(33)6-9-31(2)26(32)34/h5-6,8-12,17,25,29H,3-4,7,13-14H2,1-2H3/t17-/m0/s1.

What are the key properties of 3-[[7-[5-(difluoromethyl)-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione?

3-[[7-[5-(difluoromethyl)-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione has a molecular weight of 512.58 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[5-(difluoromethyl)-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 138610044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).