3-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-6-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

C31H36FN7O3S — CID 66582014

About 3-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-6-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

3-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-6-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 66582014) has the molecular formula C31H36FN7O3S and a molecular weight of 605.74 g/mol. Its IUPAC name is 3-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-6-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 3-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-6-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
• PubChem CID: 66582014
• Molecular Formula: C31H36FN7O3S
• Molecular Weight: 605.74 g/mol
• Exact Mass: 605.26
• IUPAC Name: 3-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-6-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
• SMILES: NC1CCN(Cc2ccc(-n3cc4cc(-c5ccc(S(=O)(=O)N6CCN7CCC6CC7)c(F)c5)[nH]c4nc3=O)cc2)CC1
• InChI: InChI=1S/C31H36FN7O3S/c32-27-17-22(3-6-29(27)43(41,42)39-16-15-36-13-9-26(39)10-14-36)28-18-23-20-38(31(40)35-30(23)34-28)25-4-1-21(2-5-25)19-37-11-7-24(33)8-12-37/h1-6,17-18,20,24,26H,7-16,19,33H2,(H,34,35,40)
• InChIKey: KAMCIHVXYZBPFA-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 120.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.74
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-6-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

The IUPAC name of 3-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-6-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 66582014) is 3-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-6-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 3-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-6-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

The canonical SMILES for 3-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-6-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is NC1CCN(Cc2ccc(-n3cc4cc(-c5ccc(S(=O)(=O)N6CCN7CCC6CC7)c(F)c5)[nH]c4nc3=O)cc2)CC1.

What is the InChIKey of 3-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-6-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

The InChIKey is KAMCIHVXYZBPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN7O3S/c32-27-17-22(3-6-29(27)43(41,42)39-16-15-36-13-9-26(39)10-14-36)28-18-23-20-38(31(40)35-30(23)34-28)25-4-1-21(2-5-25)19-37-11-7-24(33)8-12-37/h1-6,17-18,20,24,26H,7-16,19,33H2,(H,34,35,40).

What are the key properties of 3-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-6-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

3-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-6-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 605.74 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-6-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 66582014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).