carbamic acid;N-cyclopentyl-9-[3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-amine

C23H27FN8O3 — CID 122684253

IUPACcarbamic acid;N-cyclopentyl-9-[3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-amine
SMILESCOCCn1cc(-c2ccc(-n3cnc4cnc(NC5CCCC5)nc43)cc2F)cn1.NC(=O)O
InChIInChI=1S/C22H24FN7O.CH3NO2/c1-31-9-8-29-13-15(11-26-29)18-7-6-17(10-19(18)23)30-14-25-20-12-24-22(28-21(20)30)27-16-4-2-3-5-16;2-1(3)4/h6-7,10-14,16H,2-5,8-9H2,1H3,(H,24,27,28);2H2,(H,3,4)
InChIKeyUJYIXGQSKLFDFZ-UHFFFAOYSA-N
MW482.52 g/mol
LogP3.44
Rot. Bonds7

About carbamic acid;N-cyclopentyl-9-[3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-amine

carbamic acid;N-cyclopentyl-9-[3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-amine (PubChem CID 122684253) has the molecular formula C23H27FN8O3 and a molecular weight of 482.52 g/mol. Its IUPAC name is carbamic acid;N-cyclopentyl-9-[3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-amine.

Molecular Properties

Compound Namecarbamic acid;N-cyclopentyl-9-[3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-amine
PubChem CID122684253
Molecular FormulaC23H27FN8O3
Molecular Weight482.52 g/mol
Exact Mass482.22
IUPAC Namecarbamic acid;N-cyclopentyl-9-[3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-amine
SMILESCOCCn1cc(-c2ccc(-n3cnc4cnc(NC5CCCC5)nc43)cc2F)cn1.NC(=O)O
InChIInChI=1S/C22H24FN7O.CH3NO2/c1-31-9-8-29-13-15(11-26-29)18-7-6-17(10-19(18)23)30-14-25-20-12-24-22(28-21(20)30)27-16-4-2-3-5-16;2-1(3)4/h6-7,10-14,16H,2-5,8-9H2,1H3,(H,24,27,28);2H2,(H,3,4)
InChIKeyUJYIXGQSKLFDFZ-UHFFFAOYSA-N
XLogP3.44
TPSA146.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

carbamic acid;2-[4-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]pyrazol-1-yl]ethanol
CID 129094286
carbamic acid;N-cyclopentyl-3-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-2-pyridinyl]triazolo[4,5-d]pyrimidin-5-amine
CID 129094385
2-[4-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]pyrazol-1-yl]ethanol
CID 129094287
3-[[9-(4-ethyl-3-fluorophenyl)purin-2-yl]amino]cyclopentane-1-carboxamide
CID 123838169
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
1-[(2R,3R)-2-[[9-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-yl]amino]-5-azaspiro[2.4]heptan-5-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 144695535
(1R)-3-[[3-[6-[1-(2-methoxyethyl)pyrazol-4-yl]-3-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
CID 144695421
carbamic acid;N-cyclohexyl-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-amine
CID 129094343
trans-(1R,3R)-3-[[3-[6-[1-(2-ethoxyethyl)pyrazol-4-yl]-3-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
CID 90389955
trans-(1R,3R)-3-[[3-[4-[1-(2-ethoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
CID 86279585
carbamic acid;(2R)-3-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]phenoxy]-1,1,1-trifluoropropan-2-ol
CID 129094426
4-fluoro-2-[1-(2-methoxyethyl)pyrazol-4-yl]aniline
CID 171116020

Frequently Asked Questions

What is the IUPAC name of carbamic acid;N-cyclopentyl-9-[3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-amine?
The IUPAC name of carbamic acid;N-cyclopentyl-9-[3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-amine (CID 122684253) is carbamic acid;N-cyclopentyl-9-[3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-amine.
What is the SMILES notation for carbamic acid;N-cyclopentyl-9-[3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-amine?
The canonical SMILES for carbamic acid;N-cyclopentyl-9-[3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-amine is COCCn1cc(-c2ccc(-n3cnc4cnc(NC5CCCC5)nc43)cc2F)cn1.NC(=O)O.
What is the InChIKey of carbamic acid;N-cyclopentyl-9-[3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-amine?
The InChIKey is UJYIXGQSKLFDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O.CH3NO2/c1-31-9-8-29-13-15(11-26-29)18-7-6-17(10-19(18)23)30-14-25-20-12-24-22(28-21(20)30)27-16-4-2-3-5-16;2-1(3)4/h6-7,10-14,16H,2-5,8-9H2,1H3,(H,24,27,28);2H2,(H,3,4).
What are the key properties of carbamic acid;N-cyclopentyl-9-[3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-amine?
carbamic acid;N-cyclopentyl-9-[3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-amine has a molecular weight of 482.52 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for carbamic acid;N-cyclopentyl-9-[3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-amine is sourced from PubChem (CID 122684253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).