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

C26H25FN8 — CID 66676261

IUPAC1-[4-(aminomethyl)cyclohexyl]-3-(8-fluoro-2-pyridin-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNCC1CCC(n2nc(-c3ccc4ccc(-c5ccccn5)nc4c3F)c3c(N)ncnc32)CC1
InChIInChI=1S/C26H25FN8/c27-22-18(10-6-16-7-11-20(33-23(16)22)19-3-1-2-12-30-19)24-21-25(29)31-14-32-26(21)35(34-24)17-8-4-15(13-28)5-9-17/h1-3,6-7,10-12,14-15,17H,4-5,8-9,13,28H2,(H2,29,31,32)
InChIKeyWYDJFLOKVKPIBV-UHFFFAOYSA-N
MW468.54 g/mol
LogP4.51
Rot. Bonds4

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

1-[4-(aminomethyl)cyclohexyl]-3-(8-fluoro-2-pyridin-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 66676261) has the molecular formula C26H25FN8 and a molecular weight of 468.54 g/mol. Its IUPAC name is 1-[4-(aminomethyl)cyclohexyl]-3-(8-fluoro-2-pyridin-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[4-(aminomethyl)cyclohexyl]-3-(8-fluoro-2-pyridin-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID66676261
Molecular FormulaC26H25FN8
Molecular Weight468.54 g/mol
Exact Mass468.22
IUPAC Name1-[4-(aminomethyl)cyclohexyl]-3-(8-fluoro-2-pyridin-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNCC1CCC(n2nc(-c3ccc4ccc(-c5ccccn5)nc4c3F)c3c(N)ncnc32)CC1
InChIInChI=1S/C26H25FN8/c27-22-18(10-6-16-7-11-20(33-23(16)22)19-3-1-2-12-30-19)24-21-25(29)31-14-32-26(21)35(34-24)17-8-4-15(13-28)5-9-17/h1-3,6-7,10-12,14-15,17H,4-5,8-9,13,28H2,(H2,29,31,32)
InChIKeyWYDJFLOKVKPIBV-UHFFFAOYSA-N
XLogP4.51
TPSA121.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 54.51
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-pyridin-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[4-(aminomethyl)cyclohexyl]-3-(8-fluoro-2-pyridin-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 66676261) is 1-[4-(aminomethyl)cyclohexyl]-3-(8-fluoro-2-pyridin-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[4-(aminomethyl)cyclohexyl]-3-(8-fluoro-2-pyridin-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[4-(aminomethyl)cyclohexyl]-3-(8-fluoro-2-pyridin-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine is NCC1CCC(n2nc(-c3ccc4ccc(-c5ccccn5)nc4c3F)c3c(N)ncnc32)CC1.
What is the InChIKey of 1-[4-(aminomethyl)cyclohexyl]-3-(8-fluoro-2-pyridin-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is WYDJFLOKVKPIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN8/c27-22-18(10-6-16-7-11-20(33-23(16)22)19-3-1-2-12-30-19)24-21-25(29)31-14-32-26(21)35(34-24)17-8-4-15(13-28)5-9-17/h1-3,6-7,10-12,14-15,17H,4-5,8-9,13,28H2,(H2,29,31,32).
What are the key properties of 1-[4-(aminomethyl)cyclohexyl]-3-(8-fluoro-2-pyridin-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-[4-(aminomethyl)cyclohexyl]-3-(8-fluoro-2-pyridin-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 468.54 g/mol, XLogP of 4.51, 4 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-pyridin-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 66676261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).