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

C29H34F3N5O — CID 139409761

IUPAC5-fluoro-4-(8-fluoro-2,3-dimethyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine
SMILESCC1Oc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3F)cc2N(C(C)C)C1C
InChIInChI=1S/C29H34F3N5O/c1-16(2)37-17(3)18(4)38-28-24(31)12-20(13-26(28)37)27-25(32)15-33-29(35-27)34-21-6-7-22(23(30)14-21)19-8-10-36(5)11-9-19/h6-7,12-19H,8-11H2,1-5H3,(H,33,34,35)
InChIKeyWZHYBEDMXOLEGN-UHFFFAOYSA-N
MW525.62 g/mol
LogP6.50
Rot. Bonds5

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

5-fluoro-4-(8-fluoro-2,3-dimethyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine (PubChem CID 139409761) has the molecular formula C29H34F3N5O and a molecular weight of 525.62 g/mol. Its IUPAC name is 5-fluoro-4-(8-fluoro-2,3-dimethyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(8-fluoro-2,3-dimethyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine
PubChem CID139409761
Molecular FormulaC29H34F3N5O
Molecular Weight525.62 g/mol
Exact Mass525.27
IUPAC Name5-fluoro-4-(8-fluoro-2,3-dimethyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine
SMILESCC1Oc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3F)cc2N(C(C)C)C1C
InChIInChI=1S/C29H34F3N5O/c1-16(2)37-17(3)18(4)38-28-24(31)12-20(13-26(28)37)27-25(32)15-33-29(35-27)34-21-6-7-22(23(30)14-21)19-8-10-36(5)11-9-19/h6-7,12-19H,8-11H2,1-5H3,(H,33,34,35)
InChIKeyWZHYBEDMXOLEGN-UHFFFAOYSA-N
XLogP6.50
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.62
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(8-fluoro-2,3-dimethyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-(8-fluoro-2,3-dimethyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine (CID 139409761) is 5-fluoro-4-(8-fluoro-2,3-dimethyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-(8-fluoro-2,3-dimethyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-(8-fluoro-2,3-dimethyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine is CC1Oc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3F)cc2N(C(C)C)C1C.
What is the InChIKey of 5-fluoro-4-(8-fluoro-2,3-dimethyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine?
The InChIKey is WZHYBEDMXOLEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5O/c1-16(2)37-17(3)18(4)38-28-24(31)12-20(13-26(28)37)27-25(32)15-33-29(35-27)34-21-6-7-22(23(30)14-21)19-8-10-36(5)11-9-19/h6-7,12-19H,8-11H2,1-5H3,(H,33,34,35).
What are the key properties of 5-fluoro-4-(8-fluoro-2,3-dimethyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine?
5-fluoro-4-(8-fluoro-2,3-dimethyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine has a molecular weight of 525.62 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(8-fluoro-2,3-dimethyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 139409761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).