2-(3-chloro-4-methoxyanilino)-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile

C22H29ClN6O — CID 68665824

IUPAC2-(3-chloro-4-methoxyanilino)-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
SMILESCOc1ccc(Nc2ncc(C#N)c(NC3CC(C)(C)N(C)C(C)(C)C3)n2)cc1Cl
InChIInChI=1S/C22H29ClN6O/c1-21(2)10-16(11-22(3,4)29(21)5)26-19-14(12-24)13-25-20(28-19)27-15-7-8-18(30-6)17(23)9-15/h7-9,13,16H,10-11H2,1-6H3,(H2,25,26,27,28)
InChIKeyGVBZCKOJWVFMOQ-UHFFFAOYSA-N
MW428.97 g/mol
LogP4.82
Rot. Bonds5

About 2-(3-chloro-4-methoxyanilino)-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile

2-(3-chloro-4-methoxyanilino)-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile (PubChem CID 68665824) has the molecular formula C22H29ClN6O and a molecular weight of 428.97 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyanilino)-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyanilino)-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
PubChem CID68665824
Molecular FormulaC22H29ClN6O
Molecular Weight428.97 g/mol
Exact Mass428.21
IUPAC Name2-(3-chloro-4-methoxyanilino)-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
SMILESCOc1ccc(Nc2ncc(C#N)c(NC3CC(C)(C)N(C)C(C)(C)C3)n2)cc1Cl
InChIInChI=1S/C22H29ClN6O/c1-21(2)10-16(11-22(3,4)29(21)5)26-19-14(12-24)13-25-20(28-19)27-15-7-8-18(30-6)17(23)9-15/h7-9,13,16H,10-11H2,1-6H3,(H2,25,26,27,28)
InChIKeyGVBZCKOJWVFMOQ-UHFFFAOYSA-N
XLogP4.82
TPSA86.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.97
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(difluoromethoxy)-4-methoxyanilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
CID 68665915
2-chloro-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile
CID 68666219
2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68665935
methyl 3-[4-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate
CID 91354106
2-[(2,2-dimethyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-7-yl)amino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
CID 68665841
2-[3-(difluoromethoxy)-4-pyridin-4-yloxyanilino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
CID 67144229
4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-2-[3-[5-(2,2,2-trifluoroethylsulfanyl)tetrazol-1-yl]anilino]pyrimidine-5-carbonitrile
CID 67144895
[2-chloro-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 67144067
2-(3-cyanoanilino)-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide
CID 68665340
5-fluoro-2-N-[4-methoxy-3-(5-propyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68665078
4-(3-chloro-4-methoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 146055597
4-(2,4-dichloro-5-methoxyanilino)-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carbonitrile
CID 16722625

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyanilino)-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-(3-chloro-4-methoxyanilino)-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile (CID 68665824) is 2-(3-chloro-4-methoxyanilino)-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(3-chloro-4-methoxyanilino)-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(3-chloro-4-methoxyanilino)-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile is COc1ccc(Nc2ncc(C#N)c(NC3CC(C)(C)N(C)C(C)(C)C3)n2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxyanilino)-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile?
The InChIKey is GVBZCKOJWVFMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN6O/c1-21(2)10-16(11-22(3,4)29(21)5)26-19-14(12-24)13-25-20(28-19)27-15-7-8-18(30-6)17(23)9-15/h7-9,13,16H,10-11H2,1-6H3,(H2,25,26,27,28).
What are the key properties of 2-(3-chloro-4-methoxyanilino)-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile?
2-(3-chloro-4-methoxyanilino)-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile has a molecular weight of 428.97 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxyanilino)-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 68665824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).