2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[(2S)-3-propan-2-yloxybutan-2-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one

C28H32F2N4O4 — CID 174017380

About 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[(2S)-3-propan-2-yloxybutan-2-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[(2S)-3-propan-2-yloxybutan-2-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 174017380) has the molecular formula C28H32F2N4O4 and a molecular weight of 526.58 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[(2S)-3-propan-2-yloxybutan-2-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[(2S)-3-propan-2-yloxybutan-2-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
• PubChem CID: 174017380
• Molecular Formula: C28H32F2N4O4
• Molecular Weight: 526.58 g/mol
• Exact Mass: 526.24
• IUPAC Name: 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[(2S)-3-propan-2-yloxybutan-2-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
• SMILES: COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(N[C@@H](C)C(C)OC(C)C)c3C2=O)c(OC)c1
• InChI: InChI=1S/C28H32F2N4O4/c1-15(2)38-17(4)16(3)31-27-25-22(32-26(33-27)24-20(29)8-7-9-21(24)30)14-34(28(25)35)13-18-10-11-19(36-5)12-23(18)37-6/h7-12,15-17H,13-14H2,1-6H3,(H,31,32,33)/t16-,17?/m0/s1
• InChIKey: RMKIFBMLCYKIIE-BHWOMJMDSA-N
• XLogP: 5.21
• TPSA: 85.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.58
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[(2S)-3-propan-2-yloxybutan-2-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one?

The IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[(2S)-3-propan-2-yloxybutan-2-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 174017380) is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[(2S)-3-propan-2-yloxybutan-2-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one.

What is the SMILES notation for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[(2S)-3-propan-2-yloxybutan-2-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one?

The canonical SMILES for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[(2S)-3-propan-2-yloxybutan-2-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(N[C@@H](C)C(C)OC(C)C)c3C2=O)c(OC)c1.

What is the InChIKey of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[(2S)-3-propan-2-yloxybutan-2-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one?

The InChIKey is RMKIFBMLCYKIIE-BHWOMJMDSA-N. The full InChI is InChI=1S/C28H32F2N4O4/c1-15(2)38-17(4)16(3)31-27-25-22(32-26(33-27)24-20(29)8-7-9-21(24)30)14-34(28(25)35)13-18-10-11-19(36-5)12-23(18)37-6/h7-12,15-17H,13-14H2,1-6H3,(H,31,32,33)/t16-,17?/m0/s1.

What are the key properties of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[(2S)-3-propan-2-yloxybutan-2-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one?

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[(2S)-3-propan-2-yloxybutan-2-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 526.58 g/mol, XLogP of 5.21, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[(2S)-3-propan-2-yloxybutan-2-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 174017380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).