1-[3-amino-6-(1,5-dimethylpyrazol-4-yl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone

C25H31N5O3 — CID 158498912

IUPAC1-[3-amino-6-(1,5-dimethylpyrazol-4-yl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone
SMILESCc1c(-c2ccc(N)c(C(=O)Cc3cnccc3[C@H]3C[C@@H](O)[C@](C)(O)[C@@H](C)C3)n2)cnn1C
InChIInChI=1S/C25H31N5O3/c1-14-9-16(11-23(32)25(14,3)33)18-7-8-27-12-17(18)10-22(31)24-20(26)5-6-21(29-24)19-13-28-30(4)15(19)2/h5-8,12-14,16,23,32-33H,9-11,26H2,1-4H3/t14-,16+,23+,25+/m0/s1
InChIKeyHJQJQOBIBKPVAI-OUKNUPBMSA-N
MW449.56 g/mol
LogP2.82
Rot. Bonds5

About 1-[3-amino-6-(1,5-dimethylpyrazol-4-yl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone

1-[3-amino-6-(1,5-dimethylpyrazol-4-yl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone (PubChem CID 158498912) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 1-[3-amino-6-(1,5-dimethylpyrazol-4-yl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[3-amino-6-(1,5-dimethylpyrazol-4-yl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone
PubChem CID158498912
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name1-[3-amino-6-(1,5-dimethylpyrazol-4-yl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone
SMILESCc1c(-c2ccc(N)c(C(=O)Cc3cnccc3[C@H]3C[C@@H](O)[C@](C)(O)[C@@H](C)C3)n2)cnn1C
InChIInChI=1S/C25H31N5O3/c1-14-9-16(11-23(32)25(14,3)33)18-7-8-27-12-17(18)10-22(31)24-20(26)5-6-21(29-24)19-13-28-30(4)15(19)2/h5-8,12-14,16,23,32-33H,9-11,26H2,1-4H3/t14-,16+,23+,25+/m0/s1
InChIKeyHJQJQOBIBKPVAI-OUKNUPBMSA-N
XLogP2.82
TPSA127.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[3-amino-6-(1,5-dimethylpyrazol-4-yl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone
CID 160852286
1-[3-amino-6-(3,5,6-trifluoro-2-pyridinyl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone
CID 161289882
1-[6-(6-acetyl-3-fluoro-2-pyridinyl)-3-amino-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone
CID 157419652
3-amino-6-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide
CID 66554686
1-[3-amino-6-(2-fluoro-5-propoxyphenyl)-2-pyridinyl]-2-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]ethanone
CID 147143078
1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(1S,3S,4S,5R)-4-ethyl-3,4-dihydroxy-5-methylcyclohexyl]-3-pyridinyl]ethanone
CID 159786838
1-(3-amino-6-phenylpyrazin-2-yl)-2-[4-[(2S,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]ethanone
CID 147092540
2-[4-[(2S,4S,5R)-4-amino-6-cyclopropyl-5-hydroxy-5-methyloxan-2-yl]-3-pyridinyl]-1-(3-amino-6-phenylpyrazin-2-yl)ethanone
CID 158645013
2-[4-(6-amino-2-methylpyrimidin-4-yl)-3-pyridinyl]-1-[3-amino-6-(1,3-thiazol-2-yl)-2-pyridinyl]ethanone
CID 152990805
2-[4-[(3R,5S)-3,5-diamino-4-hydroxycyclohexyl]-3-pyridinyl]-1-[6-(2-fluoro-5-methylphenyl)-2-pyridinyl]ethanone
CID 159970057
2-[4-[(2R,4S,5S,6R)-4-amino-6-tert-butyl-5-hydroxyoxan-2-yl]-3-pyridinyl]-1-(3-amino-6-phenylpyrazin-2-yl)ethanone
CID 160847726
6-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 70656288

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-(1,5-dimethylpyrazol-4-yl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone?
The IUPAC name of 1-[3-amino-6-(1,5-dimethylpyrazol-4-yl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone (CID 158498912) is 1-[3-amino-6-(1,5-dimethylpyrazol-4-yl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[3-amino-6-(1,5-dimethylpyrazol-4-yl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone?
The canonical SMILES for 1-[3-amino-6-(1,5-dimethylpyrazol-4-yl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone is Cc1c(-c2ccc(N)c(C(=O)Cc3cnccc3[C@H]3C[C@@H](O)[C@](C)(O)[C@@H](C)C3)n2)cnn1C.
What is the InChIKey of 1-[3-amino-6-(1,5-dimethylpyrazol-4-yl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone?
The InChIKey is HJQJQOBIBKPVAI-OUKNUPBMSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-14-9-16(11-23(32)25(14,3)33)18-7-8-27-12-17(18)10-22(31)24-20(26)5-6-21(29-24)19-13-28-30(4)15(19)2/h5-8,12-14,16,23,32-33H,9-11,26H2,1-4H3/t14-,16+,23+,25+/m0/s1.
What are the key properties of 1-[3-amino-6-(1,5-dimethylpyrazol-4-yl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone?
1-[3-amino-6-(1,5-dimethylpyrazol-4-yl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone has a molecular weight of 449.56 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-6-(1,5-dimethylpyrazol-4-yl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone is sourced from PubChem (CID 158498912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).