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

C28H39N7O2 — CID 68665841

IUPAC2-[(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
SMILESCC(C)N1C(=O)C(C)(C)Oc2cc(Nc3ncc(C#N)c(NC4CC(C)(C)N(C)C(C)(C)C4)n3)ccc21
InChIInChI=1S/C28H39N7O2/c1-17(2)35-21-11-10-19(12-22(21)37-28(7,8)24(35)36)32-25-30-16-18(15-29)23(33-25)31-20-13-26(3,4)34(9)27(5,6)14-20/h10-12,16-17,20H,13-14H2,1-9H3,(H2,30,31,32,33)
InChIKeyVQEMRGRXNYVQIX-UHFFFAOYSA-N
MW505.67 g/mol
LogP5.07
Rot. Bonds5

About 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

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 (PubChem CID 68665841) has the molecular formula C28H39N7O2 and a molecular weight of 505.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID68665841
Molecular FormulaC28H39N7O2
Molecular Weight505.67 g/mol
Exact Mass505.32
IUPAC Name2-[(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
SMILESCC(C)N1C(=O)C(C)(C)Oc2cc(Nc3ncc(C#N)c(NC4CC(C)(C)N(C)C(C)(C)C4)n3)ccc21
InChIInChI=1S/C28H39N7O2/c1-17(2)35-21-11-10-19(12-22(21)37-28(7,8)24(35)36)32-25-30-16-18(15-29)23(33-25)31-20-13-26(3,4)34(9)27(5,6)14-20/h10-12,16-17,20H,13-14H2,1-9H3,(H2,30,31,32,33)
InChIKeyVQEMRGRXNYVQIX-UHFFFAOYSA-N
XLogP5.07
TPSA106.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.67
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 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

2-(3-chloro-4-methoxyanilino)-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
CID 68665824
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-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 87535417
2-(3-cyanoanilino)-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide
CID 68665340
1-ethyl-6-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-3,4-dihydroquinolin-2-one
CID 68666420
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-[4-(4,4-difluoropiperidin-1-yl)-3-fluorophenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68665943
7-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-6-phenylpyrimidin-2-yl]amino]-2,2-dimethyl-4-(2,2,2-trifluoroethyl)pyrido[3,2-b][1,4]oxazin-3-one
CID 25175963
2-[3-(difluoromethoxy)-4-pyridin-4-yloxyanilino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
CID 67144229
3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzamide
CID 68665074
7-[2-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-(2-methoxyethyl)-2,2-dimethylpyrido[3,2-b][1,4]oxazin-3-one
CID 68665858

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N1C(=O)C(C)(C)Oc2cc(Nc3ncc(C#N)c(NC4CC(C)(C)N(C)C(C)(C)C4)n3)ccc21.
What is the InChIKey of 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?
The InChIKey is VQEMRGRXNYVQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O2/c1-17(2)35-21-11-10-19(12-22(21)37-28(7,8)24(35)36)32-25-30-16-18(15-29)23(33-25)31-20-13-26(3,4)34(9)27(5,6)14-20/h10-12,16-17,20H,13-14H2,1-9H3,(H2,30,31,32,33).
What are the key properties of 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?
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 has a molecular weight of 505.67 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68665841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).