(5S)-5-[[2-[4-(3,5-difluorocyclohexa-1,5-dien-1-yl)-4-nitrosopiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one

C23H28F2N6O3S — CID 90360856

About (5S)-5-[[2-[4-(3,5-difluorocyclohexa-1,5-dien-1-yl)-4-nitrosopiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one

(5S)-5-[[2-[4-(3,5-difluorocyclohexa-1,5-dien-1-yl)-4-nitrosopiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (PubChem CID 90360856) has the molecular formula C23H28F2N6O3S and a molecular weight of 506.58 g/mol. Its IUPAC name is (5S)-5-[[2-[4-(3,5-difluorocyclohexa-1,5-dien-1-yl)-4-nitrosopiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[2-[4-(3,5-difluorocyclohexa-1,5-dien-1-yl)-4-nitrosopiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
• PubChem CID: 90360856
• Molecular Formula: C23H28F2N6O3S
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.19
• IUPAC Name: (5S)-5-[[2-[4-(3,5-difluorocyclohexa-1,5-dien-1-yl)-4-nitrosopiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
• SMILES: CN1C[C@@H](Nc2nc(N3CCC(N=O)(C4=CC(F)CC(F)=C4)CC3)nc3c2S(=O)CC3)CCC1=O
• InChI: InChI=1S/C23H28F2N6O3S/c1-30-13-17(2-3-19(30)32)26-21-20-18(4-9-35(20)34)27-22(28-21)31-7-5-23(29-33,6-8-31)14-10-15(24)12-16(25)11-14/h10-11,15,17H,2-9,12-13H2,1H3,(H,26,27,28)/t15?,17-,35?/m0/s1
• InChIKey: DGIJGSAMSAZYRY-FMNPAZHSSA-N
• XLogP: 2.80
• TPSA: 107.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[2-[4-(3,5-difluorocyclohexa-1,5-dien-1-yl)-4-nitrosopiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?

The IUPAC name of (5S)-5-[[2-[4-(3,5-difluorocyclohexa-1,5-dien-1-yl)-4-nitrosopiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (CID 90360856) is (5S)-5-[[2-[4-(3,5-difluorocyclohexa-1,5-dien-1-yl)-4-nitrosopiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one.

What is the SMILES notation for (5S)-5-[[2-[4-(3,5-difluorocyclohexa-1,5-dien-1-yl)-4-nitrosopiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?

The canonical SMILES for (5S)-5-[[2-[4-(3,5-difluorocyclohexa-1,5-dien-1-yl)-4-nitrosopiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one is CN1C[C@@H](Nc2nc(N3CCC(N=O)(C4=CC(F)CC(F)=C4)CC3)nc3c2S(=O)CC3)CCC1=O.

What is the InChIKey of (5S)-5-[[2-[4-(3,5-difluorocyclohexa-1,5-dien-1-yl)-4-nitrosopiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?

The InChIKey is DGIJGSAMSAZYRY-FMNPAZHSSA-N. The full InChI is InChI=1S/C23H28F2N6O3S/c1-30-13-17(2-3-19(30)32)26-21-20-18(4-9-35(20)34)27-22(28-21)31-7-5-23(29-33,6-8-31)14-10-15(24)12-16(25)11-14/h10-11,15,17H,2-9,12-13H2,1H3,(H,26,27,28)/t15?,17-,35?/m0/s1.

What are the key properties of (5S)-5-[[2-[4-(3,5-difluorocyclohexa-1,5-dien-1-yl)-4-nitrosopiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?

(5S)-5-[[2-[4-(3,5-difluorocyclohexa-1,5-dien-1-yl)-4-nitrosopiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one has a molecular weight of 506.58 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[2-[4-(3,5-difluorocyclohexa-1,5-dien-1-yl)-4-nitrosopiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one is sourced from PubChem (CID 90360856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).