[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl sulfamate

C24H33N9O4S — CID 121382922

About [4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl sulfamate

[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl sulfamate (PubChem CID 121382922) has the molecular formula C24H33N9O4S and a molecular weight of 543.65 g/mol. Its IUPAC name is [4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl sulfamate.

Molecular Properties

• Compound Name: [4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl sulfamate
• PubChem CID: 121382922
• Molecular Formula: C24H33N9O4S
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.24
• IUPAC Name: [4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl sulfamate
• SMILES: CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(COS(N)(=O)=O)CC4)cn3)nc2n1C1CCCC1
• InChI: InChI=1S/C24H33N9O4S/c1-30(2)23(34)20-13-17-14-27-24(29-22(17)33(20)18-5-3-4-6-18)28-21-8-7-19(15-26-21)32-11-9-31(10-12-32)16-37-38(25,35)36/h7-8,13-15,18H,3-6,9-12,16H2,1-2H3,(H2,25,35,36)(H,26,27,28,29)
• InChIKey: RIDFHUNDTASSPZ-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 151.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl sulfamate?

The IUPAC name of [4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl sulfamate (CID 121382922) is [4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl sulfamate.

What is the SMILES notation for [4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl sulfamate?

The canonical SMILES for [4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl sulfamate is CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(COS(N)(=O)=O)CC4)cn3)nc2n1C1CCCC1.

What is the InChIKey of [4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl sulfamate?

The InChIKey is RIDFHUNDTASSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N9O4S/c1-30(2)23(34)20-13-17-14-27-24(29-22(17)33(20)18-5-3-4-6-18)28-21-8-7-19(15-26-21)32-11-9-31(10-12-32)16-37-38(25,35)36/h7-8,13-15,18H,3-6,9-12,16H2,1-2H3,(H2,25,35,36)(H,26,27,28,29).

What are the key properties of [4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl sulfamate?

[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl sulfamate has a molecular weight of 543.65 g/mol, XLogP of 1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl sulfamate is sourced from PubChem (CID 121382922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).