4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxamide

C27H24FN7O2 — CID 66675449

IUPAC4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(n2nc(-c3ccc4ccc(Oc5ccccc5)nc4c3F)c3c(N)ncnc32)CC1
InChIInChI=1S/C27H24FN7O2/c28-22-19(12-8-15-9-13-20(33-23(15)22)37-18-4-2-1-3-5-18)24-21-25(29)31-14-32-27(21)35(34-24)17-10-6-16(7-11-17)26(30)36/h1-5,8-9,12-14,16-17H,6-7,10-11H2,(H2,30,36)(H2,29,31,32)
InChIKeyNKZIDUJRJQCWTF-UHFFFAOYSA-N
MW497.53 g/mol
LogP4.77
Rot. Bonds5

About 4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxamide

4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxamide (PubChem CID 66675449) has the molecular formula C27H24FN7O2 and a molecular weight of 497.53 g/mol. Its IUPAC name is 4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxamide
PubChem CID66675449
Molecular FormulaC27H24FN7O2
Molecular Weight497.53 g/mol
Exact Mass497.20
IUPAC Name4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(n2nc(-c3ccc4ccc(Oc5ccccc5)nc4c3F)c3c(N)ncnc32)CC1
InChIInChI=1S/C27H24FN7O2/c28-22-19(12-8-15-9-13-20(33-23(15)22)37-18-4-2-1-3-5-18)24-21-25(29)31-14-32-27(21)35(34-24)17-10-6-16(7-11-17)26(30)36/h1-5,8-9,12-14,16-17H,6-7,10-11H2,(H2,30,36)(H2,29,31,32)
InChIKeyNKZIDUJRJQCWTF-UHFFFAOYSA-N
XLogP4.77
TPSA134.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxamide (CID 66675449) is 4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxamide is NC(=O)C1CCC(n2nc(-c3ccc4ccc(Oc5ccccc5)nc4c3F)c3c(N)ncnc32)CC1.
What is the InChIKey of 4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxamide?
The InChIKey is NKZIDUJRJQCWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7O2/c28-22-19(12-8-15-9-13-20(33-23(15)22)37-18-4-2-1-3-5-18)24-21-25(29)31-14-32-27(21)35(34-24)17-10-6-16(7-11-17)26(30)36/h1-5,8-9,12-14,16-17H,6-7,10-11H2,(H2,30,36)(H2,29,31,32).
What are the key properties of 4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxamide?
4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxamide has a molecular weight of 497.53 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 66675449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).