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

C32H41FN8O3S — CID 52953293

About 3-[4-[[bis(3-aminopropyl)amino]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-[[bis(3-aminopropyl)amino]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 52953293) has the molecular formula C32H41FN8O3S and a molecular weight of 636.80 g/mol. Its IUPAC name is 3-[4-[[bis(3-aminopropyl)amino]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-[[bis(3-aminopropyl)amino]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: 52953293
• Molecular Formula: C32H41FN8O3S
• Molecular Weight: 636.80 g/mol
• Exact Mass: 636.30
• IUPAC Name: 3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
• SMILES: NCCCN(CCCN)Cc1ccc(-n2cc3cc(-c4ccc(S(=O)(=O)N5CCN6CCC5CC6)c(F)c4)[nH]c3nc2=O)cc1
• InChI: InChI=1S/C32H41FN8O3S/c33-28-19-24(5-8-30(28)45(43,44)41-18-17-38-15-9-27(41)10-16-38)29-20-25-22-40(32(42)37-31(25)36-29)26-6-3-23(4-7-26)21-39(13-1-11-34)14-2-12-35/h3-8,19-20,22,27H,1-2,9-18,21,34-35H2,(H,36,37,42)
• InChIKey: KGDAVBDYVJUFPX-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 146.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.80
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[bis(3-aminopropyl)amino]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-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 52953293) is 3-[4-[[bis(3-aminopropyl)amino]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-[[bis(3-aminopropyl)amino]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-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is NCCCN(CCCN)Cc1ccc(-n2cc3cc(-c4ccc(S(=O)(=O)N5CCN6CCC5CC6)c(F)c4)[nH]c3nc2=O)cc1.

What is the InChIKey of 3-[4-[[bis(3-aminopropyl)amino]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 KGDAVBDYVJUFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FN8O3S/c33-28-19-24(5-8-30(28)45(43,44)41-18-17-38-15-9-27(41)10-16-38)29-20-25-22-40(32(42)37-31(25)36-29)26-6-3-23(4-7-26)21-39(13-1-11-34)14-2-12-35/h3-8,19-20,22,27H,1-2,9-18,21,34-35H2,(H,36,37,42).

What are the key properties of 3-[4-[[bis(3-aminopropyl)amino]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-[[bis(3-aminopropyl)amino]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 636.80 g/mol, XLogP of 2.49, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[bis(3-aminopropyl)amino]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 52953293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).