1-[4-(aminomethyl)cyclohexyl]-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C27H26FN7O — CID 66676358

IUPAC1-[4-(aminomethyl)cyclohexyl]-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNCC1CCC(n2nc(-c3ccc4ccc(Oc5ccccc5)nc4c3F)c3c(N)ncnc32)CC1
InChIInChI=1S/C27H26FN7O/c28-23-20(12-8-17-9-13-21(33-24(17)23)36-19-4-2-1-3-5-19)25-22-26(30)31-15-32-27(22)35(34-25)18-10-6-16(14-29)7-11-18/h1-5,8-9,12-13,15-16,18H,6-7,10-11,14,29H2,(H2,30,31,32)
InChIKeyQNPLSDKTYHJKDB-UHFFFAOYSA-N
MW483.55 g/mol
LogP5.25
Rot. Bonds5

About 1-[4-(aminomethyl)cyclohexyl]-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine

1-[4-(aminomethyl)cyclohexyl]-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 66676358) has the molecular formula C27H26FN7O and a molecular weight of 483.55 g/mol. Its IUPAC name is 1-[4-(aminomethyl)cyclohexyl]-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[4-(aminomethyl)cyclohexyl]-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID66676358
Molecular FormulaC27H26FN7O
Molecular Weight483.55 g/mol
Exact Mass483.22
IUPAC Name1-[4-(aminomethyl)cyclohexyl]-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNCC1CCC(n2nc(-c3ccc4ccc(Oc5ccccc5)nc4c3F)c3c(N)ncnc32)CC1
InChIInChI=1S/C27H26FN7O/c28-23-20(12-8-17-9-13-21(33-24(17)23)36-19-4-2-1-3-5-19)25-22-26(30)31-15-32-27(22)35(34-25)18-10-6-16(14-29)7-11-18/h1-5,8-9,12-13,15-16,18H,6-7,10-11,14,29H2,(H2,30,31,32)
InChIKeyQNPLSDKTYHJKDB-UHFFFAOYSA-N
XLogP5.25
TPSA117.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.55
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)cyclohexyl]-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[4-(aminomethyl)cyclohexyl]-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 66676358) is 1-[4-(aminomethyl)cyclohexyl]-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[4-(aminomethyl)cyclohexyl]-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[4-(aminomethyl)cyclohexyl]-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine is NCC1CCC(n2nc(-c3ccc4ccc(Oc5ccccc5)nc4c3F)c3c(N)ncnc32)CC1.
What is the InChIKey of 1-[4-(aminomethyl)cyclohexyl]-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is QNPLSDKTYHJKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O/c28-23-20(12-8-17-9-13-21(33-24(17)23)36-19-4-2-1-3-5-19)25-22-26(30)31-15-32-27(22)35(34-25)18-10-6-16(14-29)7-11-18/h1-5,8-9,12-13,15-16,18H,6-7,10-11,14,29H2,(H2,30,31,32).
What are the key properties of 1-[4-(aminomethyl)cyclohexyl]-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-[4-(aminomethyl)cyclohexyl]-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 483.55 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)cyclohexyl]-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 66676358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).