[3-[[2-(3-ethynylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate

C20H21N5O3S — CID 123566375

IUPAC[3-[[2-(3-ethynylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate
SMILESC#Cc1cccc(-c2cc3nccc(NC4CCC(COS(N)(=O)=O)C4)n3n2)c1
InChIInChI=1S/C20H21N5O3S/c1-2-14-4-3-5-16(10-14)18-12-20-22-9-8-19(25(20)24-18)23-17-7-6-15(11-17)13-28-29(21,26)27/h1,3-5,8-10,12,15,17,23H,6-7,11,13H2,(H2,21,26,27)
InChIKeyURXABCYTMWSMAE-UHFFFAOYSA-N
MW411.49 g/mol
LogP2.18
Rot. Bonds6

About [3-[[2-(3-ethynylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate

[3-[[2-(3-ethynylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 123566375) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is [3-[[2-(3-ethynylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[3-[[2-(3-ethynylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate
PubChem CID123566375
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name[3-[[2-(3-ethynylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate
SMILESC#Cc1cccc(-c2cc3nccc(NC4CCC(COS(N)(=O)=O)C4)n3n2)c1
InChIInChI=1S/C20H21N5O3S/c1-2-14-4-3-5-16(10-14)18-12-20-22-9-8-19(25(20)24-18)23-17-7-6-15(11-17)13-28-29(21,26)27/h1,3-5,8-10,12,15,17,23H,6-7,11,13H2,(H2,21,26,27)
InChIKeyURXABCYTMWSMAE-UHFFFAOYSA-N
XLogP2.18
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-(3-ethynylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate?
The IUPAC name of [3-[[2-(3-ethynylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate (CID 123566375) is [3-[[2-(3-ethynylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate.
What is the SMILES notation for [3-[[2-(3-ethynylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate?
The canonical SMILES for [3-[[2-(3-ethynylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate is C#Cc1cccc(-c2cc3nccc(NC4CCC(COS(N)(=O)=O)C4)n3n2)c1.
What is the InChIKey of [3-[[2-(3-ethynylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate?
The InChIKey is URXABCYTMWSMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-2-14-4-3-5-16(10-14)18-12-20-22-9-8-19(25(20)24-18)23-17-7-6-15(11-17)13-28-29(21,26)27/h1,3-5,8-10,12,15,17,23H,6-7,11,13H2,(H2,21,26,27).
What are the key properties of [3-[[2-(3-ethynylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate?
[3-[[2-(3-ethynylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 411.49 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(3-ethynylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 123566375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).