(2R)-2-[[5-cyano-4-[3-(3-methyl-2-pyridinyl)anilino]-6-phenylmethoxypyrimidin-2-yl]amino]butanamide

C28H27N7O2 — CID 159806385

IUPAC(2R)-2-[[5-cyano-4-[3-(3-methyl-2-pyridinyl)anilino]-6-phenylmethoxypyrimidin-2-yl]amino]butanamide
SMILESCC[C@@H](Nc1nc(Nc2cccc(-c3ncccc3C)c2)c(C#N)c(OCc2ccccc2)n1)C(N)=O
InChIInChI=1S/C28H27N7O2/c1-3-23(25(30)36)33-28-34-26(22(16-29)27(35-28)37-17-19-10-5-4-6-11-19)32-21-13-7-12-20(15-21)24-18(2)9-8-14-31-24/h4-15,23H,3,17H2,1-2H3,(H2,30,36)(H2,32,33,34,35)/t23-/m1/s1
InChIKeyPJSQKQODRKOPIW-HSZRJFAPSA-N
MW493.57 g/mol
LogP4.72
Rot. Bonds10

About (2R)-2-[[5-cyano-4-[3-(3-methyl-2-pyridinyl)anilino]-6-phenylmethoxypyrimidin-2-yl]amino]butanamide

(2R)-2-[[5-cyano-4-[3-(3-methyl-2-pyridinyl)anilino]-6-phenylmethoxypyrimidin-2-yl]amino]butanamide (PubChem CID 159806385) has the molecular formula C28H27N7O2 and a molecular weight of 493.57 g/mol. Its IUPAC name is (2R)-2-[[5-cyano-4-[3-(3-methyl-2-pyridinyl)anilino]-6-phenylmethoxypyrimidin-2-yl]amino]butanamide.

Molecular Properties

Compound Name(2R)-2-[[5-cyano-4-[3-(3-methyl-2-pyridinyl)anilino]-6-phenylmethoxypyrimidin-2-yl]amino]butanamide
PubChem CID159806385
Molecular FormulaC28H27N7O2
Molecular Weight493.57 g/mol
Exact Mass493.22
IUPAC Name(2R)-2-[[5-cyano-4-[3-(3-methyl-2-pyridinyl)anilino]-6-phenylmethoxypyrimidin-2-yl]amino]butanamide
SMILESCC[C@@H](Nc1nc(Nc2cccc(-c3ncccc3C)c2)c(C#N)c(OCc2ccccc2)n1)C(N)=O
InChIInChI=1S/C28H27N7O2/c1-3-23(25(30)36)33-28-34-26(22(16-29)27(35-28)37-17-19-10-5-4-6-11-19)32-21-13-7-12-20(15-21)24-18(2)9-8-14-31-24/h4-15,23H,3,17H2,1-2H3,(H2,30,36)(H2,32,33,34,35)/t23-/m1/s1
InChIKeyPJSQKQODRKOPIW-HSZRJFAPSA-N
XLogP4.72
TPSA138.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[[5-cyano-4-[3-(3-methyl-2-pyridinyl)anilino]-6-phenylmethoxypyrimidin-2-yl]amino]butanamide with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-cyano-4-methoxy-6-(quinolin-6-ylamino)pyrimidin-2-yl]amino]-3-methylbutanamide
CID 77405098
2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1,3-benzodioxol-5-ylamino)-6-phenylmethoxypyrimidine-5-carboxamide
CID 123185740
3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-(3-methylanilino)-1,2,4-triazine-6-carboxamide
CID 118097526
2-[(1-amino-1-oxobutan-2-yl)amino]-6-oxo-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidine-5-carboxamide
CID 137145908
4-(4-ethylanilino)-2-methylsulfonyl-6-phenylmethoxypyrimidine-5-carbonitrile
CID 123645378
tert-butyl N-[5-cyano-4-(4-iodoanilino)-6-phenylmethoxypyrimidin-2-yl]-N-methylcarbamate
CID 24787209
(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-(fluoromethyl)phenyl]-3-phenylmethoxypropanamide
CID 70804057
ethyl 2-(3-cyanoanilino)pyridine-3-carboxylate
CID 19085386
(2S)-2-[4-(pyridin-3-ylmethoxy)anilino]butanamide
CID 95767486
3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-[(3-cyano-1-methyl-3H-indol-1-ium-6-yl)amino]-1,2,4-triazine-6-carboxamide
CID 123323850
(2R)-2-[[5-oxo-4-[3-(triazol-2-yl)anilino]-6H-pyrido[4,3-d]pyrimidin-2-yl]amino]butanamide
CID 74223824
N-(4-amino-5-cyano-6-ethoxy-2-pyridinyl)-2-(4-phenylmethoxyphenyl)acetamide
CID 11524194

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-cyano-4-[3-(3-methyl-2-pyridinyl)anilino]-6-phenylmethoxypyrimidin-2-yl]amino]butanamide?
The IUPAC name of (2R)-2-[[5-cyano-4-[3-(3-methyl-2-pyridinyl)anilino]-6-phenylmethoxypyrimidin-2-yl]amino]butanamide (CID 159806385) is (2R)-2-[[5-cyano-4-[3-(3-methyl-2-pyridinyl)anilino]-6-phenylmethoxypyrimidin-2-yl]amino]butanamide.
What is the SMILES notation for (2R)-2-[[5-cyano-4-[3-(3-methyl-2-pyridinyl)anilino]-6-phenylmethoxypyrimidin-2-yl]amino]butanamide?
The canonical SMILES for (2R)-2-[[5-cyano-4-[3-(3-methyl-2-pyridinyl)anilino]-6-phenylmethoxypyrimidin-2-yl]amino]butanamide is CC[C@@H](Nc1nc(Nc2cccc(-c3ncccc3C)c2)c(C#N)c(OCc2ccccc2)n1)C(N)=O.
What is the InChIKey of (2R)-2-[[5-cyano-4-[3-(3-methyl-2-pyridinyl)anilino]-6-phenylmethoxypyrimidin-2-yl]amino]butanamide?
The InChIKey is PJSQKQODRKOPIW-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H27N7O2/c1-3-23(25(30)36)33-28-34-26(22(16-29)27(35-28)37-17-19-10-5-4-6-11-19)32-21-13-7-12-20(15-21)24-18(2)9-8-14-31-24/h4-15,23H,3,17H2,1-2H3,(H2,30,36)(H2,32,33,34,35)/t23-/m1/s1.
What are the key properties of (2R)-2-[[5-cyano-4-[3-(3-methyl-2-pyridinyl)anilino]-6-phenylmethoxypyrimidin-2-yl]amino]butanamide?
(2R)-2-[[5-cyano-4-[3-(3-methyl-2-pyridinyl)anilino]-6-phenylmethoxypyrimidin-2-yl]amino]butanamide has a molecular weight of 493.57 g/mol, XLogP of 4.72, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-cyano-4-[3-(3-methyl-2-pyridinyl)anilino]-6-phenylmethoxypyrimidin-2-yl]amino]butanamide is sourced from PubChem (CID 159806385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).