4-(8-chloro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine

C29H34ClF2N5O — CID 139410390

IUPAC4-(8-chloro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine
SMILESCC(C)N1CC(C)(C)Oc2c(Cl)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3F)cc21
InChIInChI=1S/C29H34ClF2N5O/c1-17(2)37-16-29(3,4)38-27-22(30)12-19(13-25(27)37)26-24(32)15-33-28(35-26)34-20-6-7-21(23(31)14-20)18-8-10-36(5)11-9-18/h6-7,12-15,17-18H,8-11,16H2,1-5H3,(H,33,34,35)
InChIKeyOILOHGGJEKZDKH-UHFFFAOYSA-N
MW542.07 g/mol
LogP7.01
Rot. Bonds5

About 4-(8-chloro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine

4-(8-chloro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine (PubChem CID 139410390) has the molecular formula C29H34ClF2N5O and a molecular weight of 542.07 g/mol. Its IUPAC name is 4-(8-chloro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(8-chloro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine
PubChem CID139410390
Molecular FormulaC29H34ClF2N5O
Molecular Weight542.07 g/mol
Exact Mass541.24
IUPAC Name4-(8-chloro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine
SMILESCC(C)N1CC(C)(C)Oc2c(Cl)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3F)cc21
InChIInChI=1S/C29H34ClF2N5O/c1-17(2)37-16-29(3,4)38-27-22(30)12-19(13-25(27)37)26-24(32)15-33-28(35-26)34-20-6-7-21(23(31)14-20)18-8-10-36(5)11-9-18/h6-7,12-15,17-18H,8-11,16H2,1-5H3,(H,33,34,35)
InChIKeyOILOHGGJEKZDKH-UHFFFAOYSA-N
XLogP7.01
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.07
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(8-chloro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine with MolForge

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Related Compounds

6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-2,2,8-trimethyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 139410330
5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine
CID 163571856
5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine
CID 163417187
8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazine
CID 162030427
N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-(trifluoromethoxy)pyrimidin-2-amine
CID 139409960
3-[4-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanenitrile
CID 139409793
6-[[5-fluoro-4-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)pyridine-2-carbonitrile
CID 139409987
4-[4-(cyclohexylmethyl)-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]-5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine
CID 139410357
8-chloro-6-[5-fluoro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
CID 160877829
2-fluoro-4-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]benzene-1,4-diamine
CID 139410180
5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-amine
CID 139409895
6-[[4-(2,8-difluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)pyridine-2-carbonitrile
CID 139410500

Frequently Asked Questions

What is the IUPAC name of 4-(8-chloro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(8-chloro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine (CID 139410390) is 4-(8-chloro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(8-chloro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(8-chloro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine is CC(C)N1CC(C)(C)Oc2c(Cl)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3F)cc21.
What is the InChIKey of 4-(8-chloro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine?
The InChIKey is OILOHGGJEKZDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClF2N5O/c1-17(2)37-16-29(3,4)38-27-22(30)12-19(13-25(27)37)26-24(32)15-33-28(35-26)34-20-6-7-21(23(31)14-20)18-8-10-36(5)11-9-18/h6-7,12-15,17-18H,8-11,16H2,1-5H3,(H,33,34,35).
What are the key properties of 4-(8-chloro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine?
4-(8-chloro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine has a molecular weight of 542.07 g/mol, XLogP of 7.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-chloro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 139410390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).