2-[(1S)-1-cyanoethyl]-4-[2-[[1-(2,6-dimethyloxan-4-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide

C25H29N7O2 — CID 165161582

IUPAC2-[(1S)-1-cyanoethyl]-4-[2-[[1-(2,6-dimethyloxan-4-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
SMILESCc1cnc(Nc2cnn(C3CC(C)OC(C)C3)c2)nc1-c1ccc(C(N)=O)c([C@H](C)C#N)c1
InChIInChI=1S/C25H29N7O2/c1-14(10-26)22-9-18(5-6-21(22)24(27)33)23-15(2)11-28-25(31-23)30-19-12-29-32(13-19)20-7-16(3)34-17(4)8-20/h5-6,9,11-14,16-17,20H,7-8H2,1-4H3,(H2,27,33)(H,28,30,31)/t14-,16?,17?,20?/m1/s1
InChIKeyWNXYXMDIECFCBT-IRRXANFSSA-N
MW459.55 g/mol
LogP4.25
Rot. Bonds6

About 2-[(1S)-1-cyanoethyl]-4-[2-[[1-(2,6-dimethyloxan-4-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide

2-[(1S)-1-cyanoethyl]-4-[2-[[1-(2,6-dimethyloxan-4-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide (PubChem CID 165161582) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-[(1S)-1-cyanoethyl]-4-[2-[[1-(2,6-dimethyloxan-4-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide.

Molecular Properties

Compound Name2-[(1S)-1-cyanoethyl]-4-[2-[[1-(2,6-dimethyloxan-4-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
PubChem CID165161582
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name2-[(1S)-1-cyanoethyl]-4-[2-[[1-(2,6-dimethyloxan-4-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
SMILESCc1cnc(Nc2cnn(C3CC(C)OC(C)C3)c2)nc1-c1ccc(C(N)=O)c([C@H](C)C#N)c1
InChIInChI=1S/C25H29N7O2/c1-14(10-26)22-9-18(5-6-21(22)24(27)33)23-15(2)11-28-25(31-23)30-19-12-29-32(13-19)20-7-16(3)34-17(4)8-20/h5-6,9,11-14,16-17,20H,7-8H2,1-4H3,(H2,27,33)(H,28,30,31)/t14-,16?,17?,20?/m1/s1
InChIKeyWNXYXMDIECFCBT-IRRXANFSSA-N
XLogP4.25
TPSA131.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(1S)-1-cyanoethyl]-4-[2-[[1-(2,6-dimethyloxan-4-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide 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

(2R)-4-[2-fluoro-4-[5-methyl-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile
CID 167648254
N-[(1S)-1-cyanoethyl]-4-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
CID 154930840
N-[(1S)-1-cyanoethyl]-4-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
CID 154928116
N-(1-cyanocyclopropyl)-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzamide
CID 154928146
3-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N,2-dimethylanilino]-2,2-dimethylpropanenitrile
CID 164844598
4-(6-chloro-3-pyridinyl)-5-methyl-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-amine
CID 155203798
3-[2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid
CID 171472779
1-[4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 155203801
N-(1-cyanoethyl)-2-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
CID 175146378
N-(cyanomethyl)-4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide
CID 154930950
N-[(1-cyanocyclopropyl)methyl]-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzamide
CID 154930907
4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol
CID 155204644

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-cyanoethyl]-4-[2-[[1-(2,6-dimethyloxan-4-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide?
The IUPAC name of 2-[(1S)-1-cyanoethyl]-4-[2-[[1-(2,6-dimethyloxan-4-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide (CID 165161582) is 2-[(1S)-1-cyanoethyl]-4-[2-[[1-(2,6-dimethyloxan-4-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide.
What is the SMILES notation for 2-[(1S)-1-cyanoethyl]-4-[2-[[1-(2,6-dimethyloxan-4-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide?
The canonical SMILES for 2-[(1S)-1-cyanoethyl]-4-[2-[[1-(2,6-dimethyloxan-4-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide is Cc1cnc(Nc2cnn(C3CC(C)OC(C)C3)c2)nc1-c1ccc(C(N)=O)c([C@H](C)C#N)c1.
What is the InChIKey of 2-[(1S)-1-cyanoethyl]-4-[2-[[1-(2,6-dimethyloxan-4-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide?
The InChIKey is WNXYXMDIECFCBT-IRRXANFSSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-14(10-26)22-9-18(5-6-21(22)24(27)33)23-15(2)11-28-25(31-23)30-19-12-29-32(13-19)20-7-16(3)34-17(4)8-20/h5-6,9,11-14,16-17,20H,7-8H2,1-4H3,(H2,27,33)(H,28,30,31)/t14-,16?,17?,20?/m1/s1.
What are the key properties of 2-[(1S)-1-cyanoethyl]-4-[2-[[1-(2,6-dimethyloxan-4-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide?
2-[(1S)-1-cyanoethyl]-4-[2-[[1-(2,6-dimethyloxan-4-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide has a molecular weight of 459.55 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-cyanoethyl]-4-[2-[[1-(2,6-dimethyloxan-4-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide is sourced from PubChem (CID 165161582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).