[3-[7-benzylsulfonyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-cyclopropylmethanone

C₂₇H₂₉N₇O₃S — CID 170558084

About [3-[7-benzylsulfonyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-cyclopropylmethanone

[3-[7-benzylsulfonyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-cyclopropylmethanone (PubChem CID 170558084) has the molecular formula C₂₇H₂₉N₇O₃S and a molecular weight of 531.64 g/mol. Its IUPAC name is [3-[7-benzylsulfonyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-cyclopropylmethanone.

Molecular Properties

• Compound Name: [3-[7-benzylsulfonyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-cyclopropylmethanone
• PubChem CID: 170558084
• Molecular Formula: C₂₇H₂₉N₇O₃S
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.21
• IUPAC Name: [3-[7-benzylsulfonyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-cyclopropylmethanone
• SMILES: Cn1cc(-c2cc3c(N4CC5CCC(C4)N5C(=O)C4CC4)ncnc3n2S(=O)(=O)Cc2ccccc2)cn1
• InChI: InChI=1S/C27H29N7O3S/c1-31-13-20(12-30-31)24-11-23-25(32-14-21-9-10-22(15-32)33(21)27(35)19-7-8-19)28-17-29-26(23)34(24)38(36,37)16-18-5-3-2-4-6-18/h2-6,11-13,17,19,21-22H,7-10,14-16H2,1H3
• InChIKey: PCOHKSDHPXSKQJ-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 106.22 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-[7-benzylsulfonyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-cyclopropylmethanone?

The IUPAC name of [3-[7-benzylsulfonyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-cyclopropylmethanone (CID 170558084) is [3-[7-benzylsulfonyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-cyclopropylmethanone.

What is the SMILES notation for [3-[7-benzylsulfonyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-cyclopropylmethanone?

The canonical SMILES for [3-[7-benzylsulfonyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-cyclopropylmethanone is Cn1cc(-c2cc3c(N4CC5CCC(C4)N5C(=O)C4CC4)ncnc3n2S(=O)(=O)Cc2ccccc2)cn1.

What is the InChIKey of [3-[7-benzylsulfonyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-cyclopropylmethanone?

The InChIKey is PCOHKSDHPXSKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3S/c1-31-13-20(12-30-31)24-11-23-25(32-14-21-9-10-22(15-32)33(21)27(35)19-7-8-19)28-17-29-26(23)34(24)38(36,37)16-18-5-3-2-4-6-18/h2-6,11-13,17,19,21-22H,7-10,14-16H2,1H3.

What are the key properties of [3-[7-benzylsulfonyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-cyclopropylmethanone?

[3-[7-benzylsulfonyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-cyclopropylmethanone has a molecular weight of 531.64 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[7-benzylsulfonyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-cyclopropylmethanone is sourced from PubChem (CID 170558084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170558084 — identifiers, structure, computed properties (public domain)

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