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

C27H28F5N5O — CID 139390287

IUPAC5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-piperidin-4-yl-3-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCNCC5)c(C(F)(F)F)c4)ncc3F)cc21
InChIInChI=1S/C27H28F5N5O/c1-15(2)37-9-10-38-25-21(28)11-17(12-23(25)37)24-22(29)14-34-26(36-24)35-18-3-4-19(16-5-7-33-8-6-16)20(13-18)27(30,31)32/h3-4,11-16,33H,5-10H2,1-2H3,(H,34,35,36)
InChIKeyPOVOYMIAJXXYSA-UHFFFAOYSA-N
MW533.55 g/mol
LogP6.26
Rot. Bonds5

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

5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-piperidin-4-yl-3-(trifluoromethyl)phenyl]pyrimidin-2-amine (PubChem CID 139390287) has the molecular formula C27H28F5N5O and a molecular weight of 533.55 g/mol. Its IUPAC name is 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-piperidin-4-yl-3-(trifluoromethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-piperidin-4-yl-3-(trifluoromethyl)phenyl]pyrimidin-2-amine
PubChem CID139390287
Molecular FormulaC27H28F5N5O
Molecular Weight533.55 g/mol
Exact Mass533.22
IUPAC Name5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-piperidin-4-yl-3-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCNCC5)c(C(F)(F)F)c4)ncc3F)cc21
InChIInChI=1S/C27H28F5N5O/c1-15(2)37-9-10-38-25-21(28)11-17(12-23(25)37)24-22(29)14-34-26(36-24)35-18-3-4-19(16-5-7-33-8-6-16)20(13-18)27(30,31)32/h3-4,11-16,33H,5-10H2,1-2H3,(H,34,35,36)
InChIKeyPOVOYMIAJXXYSA-UHFFFAOYSA-N
XLogP6.26
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.55
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-piperidin-4-yl-3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-piperidin-4-yl-3-(trifluoromethyl)phenyl]pyrimidin-2-amine (CID 139390287) is 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-piperidin-4-yl-3-(trifluoromethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-piperidin-4-yl-3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-piperidin-4-yl-3-(trifluoromethyl)phenyl]pyrimidin-2-amine is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCNCC5)c(C(F)(F)F)c4)ncc3F)cc21.
What is the InChIKey of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-piperidin-4-yl-3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The InChIKey is POVOYMIAJXXYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F5N5O/c1-15(2)37-9-10-38-25-21(28)11-17(12-23(25)37)24-22(29)14-34-26(36-24)35-18-3-4-19(16-5-7-33-8-6-16)20(13-18)27(30,31)32/h3-4,11-16,33H,5-10H2,1-2H3,(H,34,35,36).
What are the key properties of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-piperidin-4-yl-3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-piperidin-4-yl-3-(trifluoromethyl)phenyl]pyrimidin-2-amine has a molecular weight of 533.55 g/mol, XLogP of 6.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-piperidin-4-yl-3-(trifluoromethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 139390287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).