carbamic acid;2-[4-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]pyrazol-1-yl]ethanol

C21H24FN9O3 — CID 129094286

IUPACcarbamic acid;2-[4-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]pyrazol-1-yl]ethanol
SMILESNC(=O)O.OCCn1cc(-c2ccc(-n3nnc4cnc(NC5CCCC5)nc43)cc2F)cn1
InChIInChI=1S/C20H21FN8O.CH3NO2/c21-17-9-15(5-6-16(17)13-10-23-28(12-13)7-8-30)29-19-18(26-27-29)11-22-20(25-19)24-14-3-1-2-4-14;2-1(3)4/h5-6,9-12,14,30H,1-4,7-8H2,(H,22,24,25);2H2,(H,3,4)
InChIKeySMXPWJFELUTNCM-UHFFFAOYSA-N
MW469.48 g/mol
LogP2.18
Rot. Bonds6

About carbamic acid;2-[4-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]pyrazol-1-yl]ethanol

carbamic acid;2-[4-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]pyrazol-1-yl]ethanol (PubChem CID 129094286) has the molecular formula C21H24FN9O3 and a molecular weight of 469.48 g/mol. Its IUPAC name is carbamic acid;2-[4-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Namecarbamic acid;2-[4-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]pyrazol-1-yl]ethanol
PubChem CID129094286
Molecular FormulaC21H24FN9O3
Molecular Weight469.48 g/mol
Exact Mass469.20
IUPAC Namecarbamic acid;2-[4-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]pyrazol-1-yl]ethanol
SMILESNC(=O)O.OCCn1cc(-c2ccc(-n3nnc4cnc(NC5CCCC5)nc43)cc2F)cn1
InChIInChI=1S/C20H21FN8O.CH3NO2/c21-17-9-15(5-6-16(17)13-10-23-28(12-13)7-8-30)29-19-18(26-27-29)11-22-20(25-19)24-14-3-1-2-4-14;2-1(3)4/h5-6,9-12,14,30H,1-4,7-8H2,(H,22,24,25);2H2,(H,3,4)
InChIKeySMXPWJFELUTNCM-UHFFFAOYSA-N
XLogP2.18
TPSA169.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[4-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]pyrazol-1-yl]ethanol
CID 129094287
carbamic acid;N-cyclopentyl-9-[3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-amine
CID 122684253
carbamic acid;N-cyclopentyl-3-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-2-pyridinyl]triazolo[4,5-d]pyrimidin-5-amine
CID 129094385
carbamic acid;4-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]morpholin-3-one
CID 129094370
carbamic acid;N-cyclohexyl-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-amine
CID 129094343
carbamic acid;(2R)-3-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]phenoxy]-1,1,1-trifluoropropan-2-ol
CID 129094426
N-cyclopentyl-3-(2-methylisoindol-5-yl)triazolo[4,5-d]pyrimidin-5-amine;methanol
CID 144695350
4-N-[3-[4-[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine
CID 90389949
3-azulen-2-yl-N-cyclopentyltriazolo[4,5-d]pyrimidin-5-amine
CID 144695368
trans-(1R,3R)-3-[[3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
CID 90389929
trans-(1R,3R)-3-[amino-[3-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
CID 90397888
trans-(1R,3R)-3-N-[3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine
CID 90389679

Frequently Asked Questions

What is the IUPAC name of carbamic acid;2-[4-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]pyrazol-1-yl]ethanol?
The IUPAC name of carbamic acid;2-[4-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]pyrazol-1-yl]ethanol (CID 129094286) is carbamic acid;2-[4-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]pyrazol-1-yl]ethanol.
What is the SMILES notation for carbamic acid;2-[4-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]pyrazol-1-yl]ethanol?
The canonical SMILES for carbamic acid;2-[4-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]pyrazol-1-yl]ethanol is NC(=O)O.OCCn1cc(-c2ccc(-n3nnc4cnc(NC5CCCC5)nc43)cc2F)cn1.
What is the InChIKey of carbamic acid;2-[4-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]pyrazol-1-yl]ethanol?
The InChIKey is SMXPWJFELUTNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN8O.CH3NO2/c21-17-9-15(5-6-16(17)13-10-23-28(12-13)7-8-30)29-19-18(26-27-29)11-22-20(25-19)24-14-3-1-2-4-14;2-1(3)4/h5-6,9-12,14,30H,1-4,7-8H2,(H,22,24,25);2H2,(H,3,4).
What are the key properties of carbamic acid;2-[4-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]pyrazol-1-yl]ethanol?
carbamic acid;2-[4-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]pyrazol-1-yl]ethanol has a molecular weight of 469.48 g/mol, XLogP of 2.18, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for carbamic acid;2-[4-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]pyrazol-1-yl]ethanol is sourced from PubChem (CID 129094286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).