6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-8-methoxy-4-propan-2-yl-1,4-benzoxazin-3-one

C28H31F2N5O3 — CID 139409771

IUPAC6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-8-methoxy-4-propan-2-yl-1,4-benzoxazin-3-one
SMILESCOc1cc(-c2nc(Nc3ccc(C4CCN(C)CC4)c(F)c3)ncc2F)cc2c1OCC(=O)N2C(C)C
InChIInChI=1S/C28H31F2N5O3/c1-16(2)35-23-11-18(12-24(37-4)27(23)38-15-25(35)36)26-22(30)14-31-28(33-26)32-19-5-6-20(21(29)13-19)17-7-9-34(3)10-8-17/h5-6,11-14,16-17H,7-10,15H2,1-4H3,(H,31,32,33)
InChIKeyJGKDNRHXDHPWKC-UHFFFAOYSA-N
MW523.58 g/mol
LogP5.12
Rot. Bonds6

About 6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-8-methoxy-4-propan-2-yl-1,4-benzoxazin-3-one

6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-8-methoxy-4-propan-2-yl-1,4-benzoxazin-3-one (PubChem CID 139409771) has the molecular formula C28H31F2N5O3 and a molecular weight of 523.58 g/mol. Its IUPAC name is 6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-8-methoxy-4-propan-2-yl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-8-methoxy-4-propan-2-yl-1,4-benzoxazin-3-one
PubChem CID139409771
Molecular FormulaC28H31F2N5O3
Molecular Weight523.58 g/mol
Exact Mass523.24
IUPAC Name6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-8-methoxy-4-propan-2-yl-1,4-benzoxazin-3-one
SMILESCOc1cc(-c2nc(Nc3ccc(C4CCN(C)CC4)c(F)c3)ncc2F)cc2c1OCC(=O)N2C(C)C
InChIInChI=1S/C28H31F2N5O3/c1-16(2)35-23-11-18(12-24(37-4)27(23)38-15-25(35)36)26-22(30)14-31-28(33-26)32-19-5-6-20(21(29)13-19)17-7-9-34(3)10-8-17/h5-6,11-14,16-17H,7-10,15H2,1-4H3,(H,31,32,33)
InChIKeyJGKDNRHXDHPWKC-UHFFFAOYSA-N
XLogP5.12
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.58
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-8-methoxy-4-propan-2-yl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-8-methoxy-4-propan-2-yl-1,4-benzoxazin-3-one (CID 139409771) is 6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-8-methoxy-4-propan-2-yl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-8-methoxy-4-propan-2-yl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-8-methoxy-4-propan-2-yl-1,4-benzoxazin-3-one is COc1cc(-c2nc(Nc3ccc(C4CCN(C)CC4)c(F)c3)ncc2F)cc2c1OCC(=O)N2C(C)C.
What is the InChIKey of 6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-8-methoxy-4-propan-2-yl-1,4-benzoxazin-3-one?
The InChIKey is JGKDNRHXDHPWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N5O3/c1-16(2)35-23-11-18(12-24(37-4)27(23)38-15-25(35)36)26-22(30)14-31-28(33-26)32-19-5-6-20(21(29)13-19)17-7-9-34(3)10-8-17/h5-6,11-14,16-17H,7-10,15H2,1-4H3,(H,31,32,33).
What are the key properties of 6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-8-methoxy-4-propan-2-yl-1,4-benzoxazin-3-one?
6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-8-methoxy-4-propan-2-yl-1,4-benzoxazin-3-one has a molecular weight of 523.58 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-8-methoxy-4-propan-2-yl-1,4-benzoxazin-3-one is sourced from PubChem (CID 139409771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).