[3-[[5-[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

C19H21ClN6O4S2 — CID 123689109

About [3-[[5-[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

[3-[[5-[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 123689109) has the molecular formula C19H21ClN6O4S2 and a molecular weight of 497.00 g/mol. Its IUPAC name is [3-[[5-[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

• Compound Name: [3-[[5-[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
• PubChem CID: 123689109
• Molecular Formula: C19H21ClN6O4S2
• Molecular Weight: 497.00 g/mol
• Exact Mass: 496.08
• IUPAC Name: [3-[[5-[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
• SMILES: NS(=O)(=O)OCC1CCC(Nc2ncncc2C(=O)c2ccn(Cc3ccc(Cl)s3)n2)C1
• InChI: InChI=1S/C19H21ClN6O4S2/c20-17-4-3-14(31-17)9-26-6-5-16(25-26)18(27)15-8-22-11-23-19(15)24-13-2-1-12(7-13)10-30-32(21,28)29/h3-6,8,11-13H,1-2,7,9-10H2,(H2,21,28,29)(H,22,23,24)
• InChIKey: CHJDMBLYMGYRDJ-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 142.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.00
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [3-[[5-[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The IUPAC name of [3-[[5-[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (CID 123689109) is [3-[[5-[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

What is the SMILES notation for [3-[[5-[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The canonical SMILES for [3-[[5-[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is NS(=O)(=O)OCC1CCC(Nc2ncncc2C(=O)c2ccn(Cc3ccc(Cl)s3)n2)C1.

What is the InChIKey of [3-[[5-[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The InChIKey is CHJDMBLYMGYRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O4S2/c20-17-4-3-14(31-17)9-26-6-5-16(25-26)18(27)15-8-22-11-23-19(15)24-13-2-1-12(7-13)10-30-32(21,28)29/h3-6,8,11-13H,1-2,7,9-10H2,(H2,21,28,29)(H,22,23,24).

What are the key properties of [3-[[5-[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

[3-[[5-[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 497.00 g/mol, XLogP of 2.47, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[5-[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 123689109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).