3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-[3-fluoro-4-[(1-propylpiperidin-4-yl)methylsulfonyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

C34H46FN7O3S — CID 66581444

About 3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-[3-fluoro-4-[(1-propylpiperidin-4-yl)methylsulfonyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-[3-fluoro-4-[(1-propylpiperidin-4-yl)methylsulfonyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 66581444) has the molecular formula C34H46FN7O3S and a molecular weight of 651.85 g/mol. Its IUPAC name is 3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-[3-fluoro-4-[(1-propylpiperidin-4-yl)methylsulfonyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-[3-fluoro-4-[(1-propylpiperidin-4-yl)methylsulfonyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
• PubChem CID: 66581444
• Molecular Formula: C34H46FN7O3S
• Molecular Weight: 651.85 g/mol
• Exact Mass: 651.34
• IUPAC Name: 3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-[3-fluoro-4-[(1-propylpiperidin-4-yl)methylsulfonyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
• SMILES: CCCN1CCC(CS(=O)(=O)c2ccc(-c3cc4cn(-c5ccc(CN(CCCN)CCCN)cc5)c(=O)nc4[nH]3)cc2F)CC1
• InChI: InChI=1S/C34H46FN7O3S/c1-2-15-40-18-11-26(12-19-40)24-46(44,45)32-10-7-27(20-30(32)35)31-21-28-23-42(34(43)39-33(28)38-31)29-8-5-25(6-9-29)22-41(16-3-13-36)17-4-14-37/h5-10,20-21,23,26H,2-4,11-19,22,24,36-37H2,1H3,(H,38,39,43)
• InChIKey: DIBBQZUADLNCQS-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 143.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.85
LogP ≤ 5	3.92
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-[3-fluoro-4-[(1-propylpiperidin-4-yl)methylsulfonyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

The IUPAC name of 3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-[3-fluoro-4-[(1-propylpiperidin-4-yl)methylsulfonyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 66581444) is 3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-[3-fluoro-4-[(1-propylpiperidin-4-yl)methylsulfonyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-[3-fluoro-4-[(1-propylpiperidin-4-yl)methylsulfonyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

The canonical SMILES for 3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-[3-fluoro-4-[(1-propylpiperidin-4-yl)methylsulfonyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is CCCN1CCC(CS(=O)(=O)c2ccc(-c3cc4cn(-c5ccc(CN(CCCN)CCCN)cc5)c(=O)nc4[nH]3)cc2F)CC1.

What is the InChIKey of 3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-[3-fluoro-4-[(1-propylpiperidin-4-yl)methylsulfonyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

The InChIKey is DIBBQZUADLNCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46FN7O3S/c1-2-15-40-18-11-26(12-19-40)24-46(44,45)32-10-7-27(20-30(32)35)31-21-28-23-42(34(43)39-33(28)38-31)29-8-5-25(6-9-29)22-41(16-3-13-36)17-4-14-37/h5-10,20-21,23,26H,2-4,11-19,22,24,36-37H2,1H3,(H,38,39,43).

What are the key properties of 3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-[3-fluoro-4-[(1-propylpiperidin-4-yl)methylsulfonyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-[3-fluoro-4-[(1-propylpiperidin-4-yl)methylsulfonyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 651.85 g/mol, XLogP of 3.92, 15 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-[3-fluoro-4-[(1-propylpiperidin-4-yl)methylsulfonyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 66581444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).