N-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-[(4-methoxyphenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)pyrazolo[4,3-c]pyridin-4-amine

C27H34N6O2 — CID 169156325

IUPACN-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-[(4-methoxyphenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)pyrazolo[4,3-c]pyridin-4-amine
SMILESCOc1ccc(Cn2nc(-c3ccn(C(C)C)n3)c3c(NC4C[C@@H](C)O[C@@H](C)C4)nccc32)cc1
InChIInChI=1S/C27H34N6O2/c1-17(2)32-13-11-23(30-32)26-25-24(33(31-26)16-20-6-8-22(34-5)9-7-20)10-12-28-27(25)29-21-14-18(3)35-19(4)15-21/h6-13,17-19,21H,14-16H2,1-5H3,(H,28,29)/t18-,19+,21?
InChIKeyHBTQUFJRHKDMHF-PMSBKCLSSA-N
MW474.61 g/mol
LogP5.30
Rot. Bonds7

About N-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-[(4-methoxyphenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)pyrazolo[4,3-c]pyridin-4-amine

N-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-[(4-methoxyphenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)pyrazolo[4,3-c]pyridin-4-amine (PubChem CID 169156325) has the molecular formula C27H34N6O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is N-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-[(4-methoxyphenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)pyrazolo[4,3-c]pyridin-4-amine.

Molecular Properties

Compound NameN-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-[(4-methoxyphenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)pyrazolo[4,3-c]pyridin-4-amine
PubChem CID169156325
Molecular FormulaC27H34N6O2
Molecular Weight474.61 g/mol
Exact Mass474.27
IUPAC NameN-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-[(4-methoxyphenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)pyrazolo[4,3-c]pyridin-4-amine
SMILESCOc1ccc(Cn2nc(-c3ccn(C(C)C)n3)c3c(NC4C[C@@H](C)O[C@@H](C)C4)nccc32)cc1
InChIInChI=1S/C27H34N6O2/c1-17(2)32-13-11-23(30-32)26-25-24(33(31-26)16-20-6-8-22(34-5)9-7-20)10-12-28-27(25)29-21-14-18(3)35-19(4)15-21/h6-13,17-19,21H,14-16H2,1-5H3,(H,28,29)/t18-,19+,21?
InChIKeyHBTQUFJRHKDMHF-PMSBKCLSSA-N
XLogP5.30
TPSA79.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-[(4-methoxyphenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)pyrazolo[4,3-c]pyridin-4-amine?
The IUPAC name of N-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-[(4-methoxyphenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)pyrazolo[4,3-c]pyridin-4-amine (CID 169156325) is N-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-[(4-methoxyphenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)pyrazolo[4,3-c]pyridin-4-amine.
What is the SMILES notation for N-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-[(4-methoxyphenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)pyrazolo[4,3-c]pyridin-4-amine?
The canonical SMILES for N-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-[(4-methoxyphenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)pyrazolo[4,3-c]pyridin-4-amine is COc1ccc(Cn2nc(-c3ccn(C(C)C)n3)c3c(NC4C[C@@H](C)O[C@@H](C)C4)nccc32)cc1.
What is the InChIKey of N-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-[(4-methoxyphenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)pyrazolo[4,3-c]pyridin-4-amine?
The InChIKey is HBTQUFJRHKDMHF-PMSBKCLSSA-N. The full InChI is InChI=1S/C27H34N6O2/c1-17(2)32-13-11-23(30-32)26-25-24(33(31-26)16-20-6-8-22(34-5)9-7-20)10-12-28-27(25)29-21-14-18(3)35-19(4)15-21/h6-13,17-19,21H,14-16H2,1-5H3,(H,28,29)/t18-,19+,21?.
What are the key properties of N-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-[(4-methoxyphenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)pyrazolo[4,3-c]pyridin-4-amine?
N-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-[(4-methoxyphenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)pyrazolo[4,3-c]pyridin-4-amine has a molecular weight of 474.61 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-[(4-methoxyphenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)pyrazolo[4,3-c]pyridin-4-amine is sourced from PubChem (CID 169156325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).