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

C17H18ClN7O — CID 71240083

IUPAC(2S)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-methyl-2-phenylacetamide
SMILESCNC(=O)[C@@H](Nc1nc(Nc2cnn(C)c2)ncc1Cl)c1ccccc1
InChIInChI=1S/C17H18ClN7O/c1-19-16(26)14(11-6-4-3-5-7-11)23-15-13(18)9-20-17(24-15)22-12-8-21-25(2)10-12/h3-10,14H,1-2H3,(H,19,26)(H2,20,22,23,24)/t14-/m0/s1
InChIKeyIWCMSDDIRYMGNN-AWEZNQCLSA-N
MW371.83 g/mol
LogP2.51
Rot. Bonds6

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

(2S)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-methyl-2-phenylacetamide (PubChem CID 71240083) has the molecular formula C17H18ClN7O and a molecular weight of 371.83 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-methyl-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-methyl-2-phenylacetamide
PubChem CID71240083
Molecular FormulaC17H18ClN7O
Molecular Weight371.83 g/mol
Exact Mass371.13
IUPAC Name(2S)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-methyl-2-phenylacetamide
SMILESCNC(=O)[C@@H](Nc1nc(Nc2cnn(C)c2)ncc1Cl)c1ccccc1
InChIInChI=1S/C17H18ClN7O/c1-19-16(26)14(11-6-4-3-5-7-11)23-15-13(18)9-20-17(24-15)22-12-8-21-25(2)10-12/h3-10,14H,1-2H3,(H,19,26)(H2,20,22,23,24)/t14-/m0/s1
InChIKeyIWCMSDDIRYMGNN-AWEZNQCLSA-N
XLogP2.51
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.83
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

(2S)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-phenylethanol
CID 71239843
2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-pyridin-3-ylethanol
CID 78044737
5-chloro-4-N-[1-(3-methoxyphenyl)ethyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 71240937
2-[4-[[5-chloro-4-[[(1R)-3-hydroxy-1-phenylpropyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide
CID 71241068
2-[4-[[5-chloro-4-[[(1S)-2-hydroxy-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide
CID 71240973
2-[4-[[5-chloro-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide
CID 71240980
2-[2-[2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]ethyl]phenyl]propanamide
CID 73297207
5-chloro-4-N-[1-(2,5-difluorophenyl)ethyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 71240951
5-chloro-2-[(1-methylpyrazol-4-yl)amino]-4-[3-[1-(sulfinatoamino)ethenyl]anilino]pyrimidine
CID 146401636
2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-phenyl-4-(prop-2-enoylamino)benzamide
CID 163280829
1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one
CID 153010518
(1R,2S,3R,4S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 68782417

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-methyl-2-phenylacetamide?
The IUPAC name of (2S)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-methyl-2-phenylacetamide (CID 71240083) is (2S)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-methyl-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-methyl-2-phenylacetamide?
The canonical SMILES for (2S)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-methyl-2-phenylacetamide is CNC(=O)[C@@H](Nc1nc(Nc2cnn(C)c2)ncc1Cl)c1ccccc1.
What is the InChIKey of (2S)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-methyl-2-phenylacetamide?
The InChIKey is IWCMSDDIRYMGNN-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18ClN7O/c1-19-16(26)14(11-6-4-3-5-7-11)23-15-13(18)9-20-17(24-15)22-12-8-21-25(2)10-12/h3-10,14H,1-2H3,(H,19,26)(H2,20,22,23,24)/t14-/m0/s1.
What are the key properties of (2S)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-methyl-2-phenylacetamide?
(2S)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-methyl-2-phenylacetamide has a molecular weight of 371.83 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-methyl-2-phenylacetamide is sourced from PubChem (CID 71240083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).