1-[(2S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone

C16H22ClN7O — CID 71610821

IUPAC1-[(2S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC[C@H]1CNc1nc(Nc2cnn(C)c2)ncc1Cl
InChIInChI=1S/C16H22ClN7O/c1-11(25)24-6-4-3-5-13(24)8-18-15-14(17)9-19-16(22-15)21-12-7-20-23(2)10-12/h7,9-10,13H,3-6,8H2,1-2H3,(H2,18,19,21,22)/t13-/m0/s1
InChIKeyONIJLSBDIIRAFS-ZDUSSCGKSA-N
MW363.85 g/mol
LogP2.42
Rot. Bonds5

About 1-[(2S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone

1-[(2S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone (PubChem CID 71610821) has the molecular formula C16H22ClN7O and a molecular weight of 363.85 g/mol. Its IUPAC name is 1-[(2S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone
PubChem CID71610821
Molecular FormulaC16H22ClN7O
Molecular Weight363.85 g/mol
Exact Mass363.16
IUPAC Name1-[(2S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC[C@H]1CNc1nc(Nc2cnn(C)c2)ncc1Cl
InChIInChI=1S/C16H22ClN7O/c1-11(25)24-6-4-3-5-13(24)8-18-15-14(17)9-19-16(22-15)21-12-7-20-23(2)10-12/h7,9-10,13H,3-6,8H2,1-2H3,(H2,18,19,21,22)/t13-/m0/s1
InChIKeyONIJLSBDIIRAFS-ZDUSSCGKSA-N
XLogP2.42
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(2S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[(2S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 71612544
1-[(2R)-2-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]ethanone
CID 71612413
3-[(2R)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-3-oxopropanenitrile
CID 71611211
4-[2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-4-oxobutanenitrile
CID 78132860
5-chloro-4-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 71611355
1-[2-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
CID 78132610
5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]pyrimidine-2,4-diamine
CID 78133105
1-[(2S)-2-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 71612545
2-[4-[[5-chloro-4-[(1-methylsulfonylpiperidin-2-yl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol
CID 78132612
1-[(3R)-3-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]ethanone
CID 71610687
5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[[1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine
CID 78132691
1-[(2R)-2-[[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 155757318

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone (CID 71610821) is 1-[(2S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone is CC(=O)N1CCCC[C@H]1CNc1nc(Nc2cnn(C)c2)ncc1Cl.
What is the InChIKey of 1-[(2S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone?
The InChIKey is ONIJLSBDIIRAFS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22ClN7O/c1-11(25)24-6-4-3-5-13(24)8-18-15-14(17)9-19-16(22-15)21-12-7-20-23(2)10-12/h7,9-10,13H,3-6,8H2,1-2H3,(H2,18,19,21,22)/t13-/m0/s1.
What are the key properties of 1-[(2S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone?
1-[(2S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone has a molecular weight of 363.85 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 71610821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).