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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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).