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

C31H37F4N7O2 — CID 25175963

IUPAC7-[[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
SMILESCN1C(C)(C)CC(Nc2nc(Nc3cnc4c(c3)OC(C)(C)C(=O)N4CC(F)(F)F)nc(-c3ccccc3)c2F)CC1(C)C
InChIInChI=1S/C31H37F4N7O2/c1-28(2)14-20(15-29(3,4)41(28)7)37-24-22(32)23(18-11-9-8-10-12-18)39-27(40-24)38-19-13-21-25(36-16-19)42(17-31(33,34)35)26(43)30(5,6)44-21/h8-13,16,20H,14-15,17H2,1-7H3,(H2,37,38,39,40)
InChIKeyIINNUNPDKORCPQ-UHFFFAOYSA-N
MW615.68 g/mol
LogP6.55
Rot. Bonds6

About 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

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 (PubChem CID 25175963) has the molecular formula C31H37F4N7O2 and a molecular weight of 615.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[[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
PubChem CID25175963
Molecular FormulaC31H37F4N7O2
Molecular Weight615.68 g/mol
Exact Mass615.29
IUPAC Name7-[[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
SMILESCN1C(C)(C)CC(Nc2nc(Nc3cnc4c(c3)OC(C)(C)C(=O)N4CC(F)(F)F)nc(-c3ccccc3)c2F)CC1(C)C
InChIInChI=1S/C31H37F4N7O2/c1-28(2)14-20(15-29(3,4)41(28)7)37-24-22(32)23(18-11-9-8-10-12-18)39-27(40-24)38-19-13-21-25(36-16-19)42(17-31(33,34)35)26(43)30(5,6)44-21/h8-13,16,20H,14-15,17H2,1-7H3,(H2,37,38,39,40)
InChIKeyIINNUNPDKORCPQ-UHFFFAOYSA-N
XLogP6.55
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.68
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

4-(2-fluoroethyl)-7-[[5-fluoro-4-phenyl-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2,2-dimethylpyrido[3,2-b][1,4]oxazin-3-one
CID 87535208
2-[[4-(2-methoxyethyl)-3-oxopyrido[3,2-b][1,4]oxazin-7-yl]amino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-6-phenylpyrimidine-5-carbonitrile
CID 25176115
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
3-[2-[[4-(2-methoxyethyl)-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-7-yl]amino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-5-yl]benzamide
CID 68666016
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
5-fluoro-2-N-[4-(furan-3-yl)-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68665778
5-fluoro-2-N-[4-(furan-3-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68664885
2-[3,5-bis(2,2,2-trifluoroethoxy)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide
CID 87535151
5-fluoro-2-N-[3-(2-methylpyrimidin-4-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68665102
2-N-[3,5-bis(2-methoxyethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68664714
5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-2-N-[3-(2-propan-2-yltetrazol-5-yl)phenyl]pyrimidine-2,4-diamine
CID 67144127
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(C)(C)CC(Nc2nc(Nc3cnc4c(c3)OC(C)(C)C(=O)N4CC(F)(F)F)nc(-c3ccccc3)c2F)CC1(C)C.
What is the InChIKey of 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?
The InChIKey is IINNUNPDKORCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F4N7O2/c1-28(2)14-20(15-29(3,4)41(28)7)37-24-22(32)23(18-11-9-8-10-12-18)39-27(40-24)38-19-13-21-25(36-16-19)42(17-31(33,34)35)26(43)30(5,6)44-21/h8-13,16,20H,14-15,17H2,1-7H3,(H2,37,38,39,40).
What are the key properties of 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?
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 has a molecular weight of 615.68 g/mol, XLogP of 6.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25175963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).