4-[(1R)-1-[4-[3-methyl-5-(pyrimidin-2-ylamino)phenyl]pyrazol-1-yl]ethyl]benzamide

C23H22N6O — CID 118208963

IUPAC4-[(1R)-1-[4-[3-methyl-5-(pyrimidin-2-ylamino)phenyl]pyrazol-1-yl]ethyl]benzamide
SMILESCc1cc(Nc2ncccn2)cc(-c2cnn([C@H](C)c3ccc(C(N)=O)cc3)c2)c1
InChIInChI=1S/C23H22N6O/c1-15-10-19(12-21(11-15)28-23-25-8-3-9-26-23)20-13-27-29(14-20)16(2)17-4-6-18(7-5-17)22(24)30/h3-14,16H,1-2H3,(H2,24,30)(H,25,26,28)/t16-/m1/s1
InChIKeyWVIOGCVKOLOISF-MRXNPFEDSA-N
MW398.47 g/mol
LogP4.10
Rot. Bonds6

About 4-[(1R)-1-[4-[3-methyl-5-(pyrimidin-2-ylamino)phenyl]pyrazol-1-yl]ethyl]benzamide

4-[(1R)-1-[4-[3-methyl-5-(pyrimidin-2-ylamino)phenyl]pyrazol-1-yl]ethyl]benzamide (PubChem CID 118208963) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is 4-[(1R)-1-[4-[3-methyl-5-(pyrimidin-2-ylamino)phenyl]pyrazol-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-[(1R)-1-[4-[3-methyl-5-(pyrimidin-2-ylamino)phenyl]pyrazol-1-yl]ethyl]benzamide
PubChem CID118208963
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name4-[(1R)-1-[4-[3-methyl-5-(pyrimidin-2-ylamino)phenyl]pyrazol-1-yl]ethyl]benzamide
SMILESCc1cc(Nc2ncccn2)cc(-c2cnn([C@H](C)c3ccc(C(N)=O)cc3)c2)c1
InChIInChI=1S/C23H22N6O/c1-15-10-19(12-21(11-15)28-23-25-8-3-9-26-23)20-13-27-29(14-20)16(2)17-4-6-18(7-5-17)22(24)30/h3-14,16H,1-2H3,(H2,24,30)(H,25,26,28)/t16-/m1/s1
InChIKeyWVIOGCVKOLOISF-MRXNPFEDSA-N
XLogP4.10
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3S)-2-methyl-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butane-1,2-diol
CID 118208593
(2S)-2-hydroxy-3-[4-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]pyrazol-1-yl]propanamide
CID 140679212
2-hydroxy-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide
CID 118208860
3-[4-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]pyrazol-1-yl]propanamide
CID 72706872
4-(1-fluoroethyl)-N-[3-methyl-5-[1-(2-methylprop-2-enyl)pyrazol-4-yl]phenyl]pyrimidin-2-amine
CID 118208622
1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]pentane-2,4-diol
CID 118208661
[1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-2-methylpropan-2-yl]carbamic acid
CID 118208533
4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]benzamide
CID 77290814
2,2-bis[(1R)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]oxan-4-ol
CID 118208560
N-[3-methyl-5-(1-methylpyrazol-4-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 118208929
2-(3,5-dimethylanilino)-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide
CID 109266917
3-methyl-5-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide
CID 45279657

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[4-[3-methyl-5-(pyrimidin-2-ylamino)phenyl]pyrazol-1-yl]ethyl]benzamide?
The IUPAC name of 4-[(1R)-1-[4-[3-methyl-5-(pyrimidin-2-ylamino)phenyl]pyrazol-1-yl]ethyl]benzamide (CID 118208963) is 4-[(1R)-1-[4-[3-methyl-5-(pyrimidin-2-ylamino)phenyl]pyrazol-1-yl]ethyl]benzamide.
What is the SMILES notation for 4-[(1R)-1-[4-[3-methyl-5-(pyrimidin-2-ylamino)phenyl]pyrazol-1-yl]ethyl]benzamide?
The canonical SMILES for 4-[(1R)-1-[4-[3-methyl-5-(pyrimidin-2-ylamino)phenyl]pyrazol-1-yl]ethyl]benzamide is Cc1cc(Nc2ncccn2)cc(-c2cnn([C@H](C)c3ccc(C(N)=O)cc3)c2)c1.
What is the InChIKey of 4-[(1R)-1-[4-[3-methyl-5-(pyrimidin-2-ylamino)phenyl]pyrazol-1-yl]ethyl]benzamide?
The InChIKey is WVIOGCVKOLOISF-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H22N6O/c1-15-10-19(12-21(11-15)28-23-25-8-3-9-26-23)20-13-27-29(14-20)16(2)17-4-6-18(7-5-17)22(24)30/h3-14,16H,1-2H3,(H2,24,30)(H,25,26,28)/t16-/m1/s1.
What are the key properties of 4-[(1R)-1-[4-[3-methyl-5-(pyrimidin-2-ylamino)phenyl]pyrazol-1-yl]ethyl]benzamide?
4-[(1R)-1-[4-[3-methyl-5-(pyrimidin-2-ylamino)phenyl]pyrazol-1-yl]ethyl]benzamide has a molecular weight of 398.47 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[4-[3-methyl-5-(pyrimidin-2-ylamino)phenyl]pyrazol-1-yl]ethyl]benzamide is sourced from PubChem (CID 118208963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).