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

C23H30F2N6O2 — CID 68665915

IUPAC2-[3-(difluoromethoxy)-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)cc1OC(F)F
InChIInChI=1S/C23H30F2N6O2/c1-22(2)10-16(11-23(3,4)31(22)5)28-19-14(12-26)13-27-21(30-19)29-15-7-8-17(32-6)18(9-15)33-20(24)25/h7-9,13,16,20H,10-11H2,1-6H3,(H2,27,28,29,30)
InChIKeyBOOOKIHWWZGETL-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.77
Rot. Bonds7

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

2-[3-(difluoromethoxy)-4-methoxyanilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile (PubChem CID 68665915) has the molecular formula C23H30F2N6O2 and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-[3-(difluoromethoxy)-4-methoxyanilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[3-(difluoromethoxy)-4-methoxyanilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
PubChem CID68665915
Molecular FormulaC23H30F2N6O2
Molecular Weight460.53 g/mol
Exact Mass460.24
IUPAC Name2-[3-(difluoromethoxy)-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)cc1OC(F)F
InChIInChI=1S/C23H30F2N6O2/c1-22(2)10-16(11-23(3,4)31(22)5)28-19-14(12-26)13-27-21(30-19)29-15-7-8-17(32-6)18(9-15)33-20(24)25/h7-9,13,16,20H,10-11H2,1-6H3,(H2,27,28,29,30)
InChIKeyBOOOKIHWWZGETL-UHFFFAOYSA-N
XLogP4.77
TPSA95.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3-chloro-4-methoxyanilino)-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
CID 68665824
2-[3-(difluoromethoxy)-4-pyridin-4-yloxyanilino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
CID 67144229
2-chloro-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile
CID 68666219
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
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-N-[3-chloro-4-(trifluoromethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68665935
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
2-N-[3-(difluoromethoxy)-5-(trifluoromethyl)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 87285927
2-N-[3-(difluoromethoxy)-4-(oxan-4-yloxy)phenyl]-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 67143537
2-(3-cyanoanilino)-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide
CID 68665340
3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzamide
CID 68665074
5-fluoro-2-N-[3-fluoro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68668794

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethoxy)-4-methoxyanilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[3-(difluoromethoxy)-4-methoxyanilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile (CID 68665915) is 2-[3-(difluoromethoxy)-4-methoxyanilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[3-(difluoromethoxy)-4-methoxyanilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[3-(difluoromethoxy)-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)cc1OC(F)F.
What is the InChIKey of 2-[3-(difluoromethoxy)-4-methoxyanilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile?
The InChIKey is BOOOKIHWWZGETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N6O2/c1-22(2)10-16(11-23(3,4)31(22)5)28-19-14(12-26)13-27-21(30-19)29-15-7-8-17(32-6)18(9-15)33-20(24)25/h7-9,13,16,20H,10-11H2,1-6H3,(H2,27,28,29,30).
What are the key properties of 2-[3-(difluoromethoxy)-4-methoxyanilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile?
2-[3-(difluoromethoxy)-4-methoxyanilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile has a molecular weight of 460.53 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethoxy)-4-methoxyanilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 68665915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).