8-cyclopentyl-N-[[3-fluoro-5-[1-(6-methoxy-3-pyridinyl)pyrazol-4-yl]phenyl]methyl]-7H-purine-6-carboxamide

C27H25FN8O2 — CID 170765527

IUPAC8-cyclopentyl-N-[[3-fluoro-5-[1-(6-methoxy-3-pyridinyl)pyrazol-4-yl]phenyl]methyl]-7H-purine-6-carboxamide
SMILESCOc1ccc(-n2cc(-c3cc(F)cc(CNC(=O)c4ncnc5nc(C6CCCC6)[nH]c45)c3)cn2)cn1
InChIInChI=1S/C27H25FN8O2/c1-38-22-7-6-21(13-29-22)36-14-19(12-33-36)18-8-16(9-20(28)10-18)11-30-27(37)24-23-26(32-15-31-24)35-25(34-23)17-4-2-3-5-17/h6-10,12-15,17H,2-5,11H2,1H3,(H,30,37)(H,31,32,34,35)
InChIKeyBGXREDNPWYAGJV-UHFFFAOYSA-N
MW512.55 g/mol
LogP4.34
Rot. Bonds7

About 8-cyclopentyl-N-[[3-fluoro-5-[1-(6-methoxy-3-pyridinyl)pyrazol-4-yl]phenyl]methyl]-7H-purine-6-carboxamide

8-cyclopentyl-N-[[3-fluoro-5-[1-(6-methoxy-3-pyridinyl)pyrazol-4-yl]phenyl]methyl]-7H-purine-6-carboxamide (PubChem CID 170765527) has the molecular formula C27H25FN8O2 and a molecular weight of 512.55 g/mol. Its IUPAC name is 8-cyclopentyl-N-[[3-fluoro-5-[1-(6-methoxy-3-pyridinyl)pyrazol-4-yl]phenyl]methyl]-7H-purine-6-carboxamide.

Molecular Properties

Compound Name8-cyclopentyl-N-[[3-fluoro-5-[1-(6-methoxy-3-pyridinyl)pyrazol-4-yl]phenyl]methyl]-7H-purine-6-carboxamide
PubChem CID170765527
Molecular FormulaC27H25FN8O2
Molecular Weight512.55 g/mol
Exact Mass512.21
IUPAC Name8-cyclopentyl-N-[[3-fluoro-5-[1-(6-methoxy-3-pyridinyl)pyrazol-4-yl]phenyl]methyl]-7H-purine-6-carboxamide
SMILESCOc1ccc(-n2cc(-c3cc(F)cc(CNC(=O)c4ncnc5nc(C6CCCC6)[nH]c45)c3)cn2)cn1
InChIInChI=1S/C27H25FN8O2/c1-38-22-7-6-21(13-29-22)36-14-19(12-33-36)18-8-16(9-20(28)10-18)11-30-27(37)24-23-26(32-15-31-24)35-25(34-23)17-4-2-3-5-17/h6-10,12-15,17H,2-5,11H2,1H3,(H,30,37)(H,31,32,34,35)
InChIKeyBGXREDNPWYAGJV-UHFFFAOYSA-N
XLogP4.34
TPSA123.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.55
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-N-[[3-fluoro-5-[1-(6-methoxy-3-pyridinyl)pyrazol-4-yl]phenyl]methyl]-7H-purine-6-carboxamide?
The IUPAC name of 8-cyclopentyl-N-[[3-fluoro-5-[1-(6-methoxy-3-pyridinyl)pyrazol-4-yl]phenyl]methyl]-7H-purine-6-carboxamide (CID 170765527) is 8-cyclopentyl-N-[[3-fluoro-5-[1-(6-methoxy-3-pyridinyl)pyrazol-4-yl]phenyl]methyl]-7H-purine-6-carboxamide.
What is the SMILES notation for 8-cyclopentyl-N-[[3-fluoro-5-[1-(6-methoxy-3-pyridinyl)pyrazol-4-yl]phenyl]methyl]-7H-purine-6-carboxamide?
The canonical SMILES for 8-cyclopentyl-N-[[3-fluoro-5-[1-(6-methoxy-3-pyridinyl)pyrazol-4-yl]phenyl]methyl]-7H-purine-6-carboxamide is COc1ccc(-n2cc(-c3cc(F)cc(CNC(=O)c4ncnc5nc(C6CCCC6)[nH]c45)c3)cn2)cn1.
What is the InChIKey of 8-cyclopentyl-N-[[3-fluoro-5-[1-(6-methoxy-3-pyridinyl)pyrazol-4-yl]phenyl]methyl]-7H-purine-6-carboxamide?
The InChIKey is BGXREDNPWYAGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN8O2/c1-38-22-7-6-21(13-29-22)36-14-19(12-33-36)18-8-16(9-20(28)10-18)11-30-27(37)24-23-26(32-15-31-24)35-25(34-23)17-4-2-3-5-17/h6-10,12-15,17H,2-5,11H2,1H3,(H,30,37)(H,31,32,34,35).
What are the key properties of 8-cyclopentyl-N-[[3-fluoro-5-[1-(6-methoxy-3-pyridinyl)pyrazol-4-yl]phenyl]methyl]-7H-purine-6-carboxamide?
8-cyclopentyl-N-[[3-fluoro-5-[1-(6-methoxy-3-pyridinyl)pyrazol-4-yl]phenyl]methyl]-7H-purine-6-carboxamide has a molecular weight of 512.55 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-N-[[3-fluoro-5-[1-(6-methoxy-3-pyridinyl)pyrazol-4-yl]phenyl]methyl]-7H-purine-6-carboxamide is sourced from PubChem (CID 170765527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).