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

C28H26FN7O2 — CID 66676807

IUPAC4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(n2nc(-c3ccc4ccc(Oc5ccccc5)nc4c3F)c3c(N)ncnc32)CC1
InChIInChI=1S/C28H26FN7O2/c1-31-28(37)17-7-11-18(12-8-17)36-27-22(26(30)32-15-33-27)25(35-36)20-13-9-16-10-14-21(34-24(16)23(20)29)38-19-5-3-2-4-6-19/h2-6,9-10,13-15,17-18H,7-8,11-12H2,1H3,(H,31,37)(H2,30,32,33)
InChIKeyMJOWQSKOVLJOCU-UHFFFAOYSA-N
MW511.56 g/mol
LogP5.03
Rot. Bonds5

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

4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methylcyclohexane-1-carboxamide (PubChem CID 66676807) has the molecular formula C28H26FN7O2 and a molecular weight of 511.56 g/mol. Its IUPAC name is 4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methylcyclohexane-1-carboxamide
PubChem CID66676807
Molecular FormulaC28H26FN7O2
Molecular Weight511.56 g/mol
Exact Mass511.21
IUPAC Name4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(n2nc(-c3ccc4ccc(Oc5ccccc5)nc4c3F)c3c(N)ncnc32)CC1
InChIInChI=1S/C28H26FN7O2/c1-31-28(37)17-7-11-18(12-8-17)36-27-22(26(30)32-15-33-27)25(35-36)20-13-9-16-10-14-21(34-24(16)23(20)29)38-19-5-3-2-4-6-19/h2-6,9-10,13-15,17-18H,7-8,11-12H2,1H3,(H,31,37)(H2,30,32,33)
InChIKeyMJOWQSKOVLJOCU-UHFFFAOYSA-N
XLogP5.03
TPSA120.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.56
LogP ≤ 55.03
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]-N-methylcyclohexane-1-carboxamide?
The IUPAC name of 4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methylcyclohexane-1-carboxamide (CID 66676807) is 4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methylcyclohexane-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]-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methylcyclohexane-1-carboxamide is CNC(=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]-N-methylcyclohexane-1-carboxamide?
The InChIKey is MJOWQSKOVLJOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN7O2/c1-31-28(37)17-7-11-18(12-8-17)36-27-22(26(30)32-15-33-27)25(35-36)20-13-9-16-10-14-21(34-24(16)23(20)29)38-19-5-3-2-4-6-19/h2-6,9-10,13-15,17-18H,7-8,11-12H2,1H3,(H,31,37)(H2,30,32,33).
What are the key properties of 4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methylcyclohexane-1-carboxamide?
4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methylcyclohexane-1-carboxamide has a molecular weight of 511.56 g/mol, XLogP of 5.03, 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]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 66676807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).