[3-[[5-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

C21H25FN6O4S — CID 123940751

IUPAC[3-[[5-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OCC1CCC(Nc2ncncc2C(O)c2ccn(Cc3ccc(F)cc3)n2)C1
InChIInChI=1S/C21H25FN6O4S/c22-16-4-1-14(2-5-16)11-28-8-7-19(27-28)20(29)18-10-24-13-25-21(18)26-17-6-3-15(9-17)12-32-33(23,30)31/h1-2,4-5,7-8,10,13,15,17,20,29H,3,6,9,11-12H2,(H2,23,30,31)(H,24,25,26)
InChIKeyKNDVDMQJKBTOBJ-UHFFFAOYSA-N
MW476.53 g/mol
LogP1.74
Rot. Bonds9

About [3-[[5-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

[3-[[5-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 123940751) has the molecular formula C21H25FN6O4S and a molecular weight of 476.53 g/mol. Its IUPAC name is [3-[[5-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[3-[[5-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
PubChem CID123940751
Molecular FormulaC21H25FN6O4S
Molecular Weight476.53 g/mol
Exact Mass476.16
IUPAC Name[3-[[5-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OCC1CCC(Nc2ncncc2C(O)c2ccn(Cc3ccc(F)cc3)n2)C1
InChIInChI=1S/C21H25FN6O4S/c22-16-4-1-14(2-5-16)11-28-8-7-19(27-28)20(29)18-10-24-13-25-21(18)26-17-6-3-15(9-17)12-32-33(23,30)31/h1-2,4-5,7-8,10,13,15,17,20,29H,3,6,9,11-12H2,(H2,23,30,31)(H,24,25,26)
InChIKeyKNDVDMQJKBTOBJ-UHFFFAOYSA-N
XLogP1.74
TPSA145.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-[[5-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The IUPAC name of [3-[[5-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (CID 123940751) is [3-[[5-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.
What is the SMILES notation for [3-[[5-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The canonical SMILES for [3-[[5-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is NS(=O)(=O)OCC1CCC(Nc2ncncc2C(O)c2ccn(Cc3ccc(F)cc3)n2)C1.
What is the InChIKey of [3-[[5-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The InChIKey is KNDVDMQJKBTOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O4S/c22-16-4-1-14(2-5-16)11-28-8-7-19(27-28)20(29)18-10-24-13-25-21(18)26-17-6-3-15(9-17)12-32-33(23,30)31/h1-2,4-5,7-8,10,13,15,17,20,29H,3,6,9,11-12H2,(H2,23,30,31)(H,24,25,26).
What are the key properties of [3-[[5-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
[3-[[5-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 476.53 g/mol, XLogP of 1.74, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 123940751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).