4-[[(4-chlorophenyl)-phenylmethyl]amino]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one

C28H31ClN6O — CID 57431771

About 4-[[(4-chlorophenyl)-phenylmethyl]amino]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one

4-[[(4-chlorophenyl)-phenylmethyl]amino]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 57431771) has the molecular formula C28H31ClN6O and a molecular weight of 503.05 g/mol. Its IUPAC name is 4-[[(4-chlorophenyl)-phenylmethyl]amino]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 4-[[(4-chlorophenyl)-phenylmethyl]amino]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
• PubChem CID: 57431771
• Molecular Formula: C28H31ClN6O
• Molecular Weight: 503.05 g/mol
• Exact Mass: 502.22
• IUPAC Name: 4-[[(4-chlorophenyl)-phenylmethyl]amino]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
• SMILES: CC(C)N1Cc2c(NC(c3ccccc3)c3ccc(Cl)cc3)nc(N3CC4CC3CN4C)nc2C1=O
• InChI: InChI=1S/C28H31ClN6O/c1-17(2)34-16-23-25(27(34)36)31-28(35-15-21-13-22(35)14-33(21)3)32-26(23)30-24(18-7-5-4-6-8-18)19-9-11-20(29)12-10-19/h4-12,17,21-22,24H,13-16H2,1-3H3,(H,30,31,32)
• InChIKey: RPXNVFAXIGQSNK-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 64.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.05
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-chlorophenyl)-phenylmethyl]amino]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?

The IUPAC name of 4-[[(4-chlorophenyl)-phenylmethyl]amino]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 57431771) is 4-[[(4-chlorophenyl)-phenylmethyl]amino]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one.

What is the SMILES notation for 4-[[(4-chlorophenyl)-phenylmethyl]amino]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?

The canonical SMILES for 4-[[(4-chlorophenyl)-phenylmethyl]amino]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is CC(C)N1Cc2c(NC(c3ccccc3)c3ccc(Cl)cc3)nc(N3CC4CC3CN4C)nc2C1=O.

What is the InChIKey of 4-[[(4-chlorophenyl)-phenylmethyl]amino]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?

The InChIKey is RPXNVFAXIGQSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O/c1-17(2)34-16-23-25(27(34)36)31-28(35-15-21-13-22(35)14-33(21)3)32-26(23)30-24(18-7-5-4-6-8-18)19-9-11-20(29)12-10-19/h4-12,17,21-22,24H,13-16H2,1-3H3,(H,30,31,32).

What are the key properties of 4-[[(4-chlorophenyl)-phenylmethyl]amino]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?

4-[[(4-chlorophenyl)-phenylmethyl]amino]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 503.05 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4-chlorophenyl)-phenylmethyl]amino]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 57431771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).