4-butan-2-yl-8-fluoro-6-[5-fluoro-2-[(6-methylsulfonyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)methyl]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazine

C26H29F2N5O3S — CID 159349818

IUPAC4-butan-2-yl-8-fluoro-6-[5-fluoro-2-[(6-methylsulfonyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)methyl]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazine
SMILESCCC(C)N1CCOc2c(F)cc(-c3nc(Cc4ccc5c(n4)CCN(S(C)(=O)=O)C5)ncc3F)cc21
InChIInChI=1S/C26H29F2N5O3S/c1-4-16(2)33-9-10-36-26-20(27)11-18(12-23(26)33)25-21(28)14-29-24(31-25)13-19-6-5-17-15-32(37(3,34)35)8-7-22(17)30-19/h5-6,11-12,14,16H,4,7-10,13,15H2,1-3H3
InChIKeyLHEMUAFWQCIFTH-UHFFFAOYSA-N
MW529.61 g/mol
LogP3.72
Rot. Bonds6

About 4-butan-2-yl-8-fluoro-6-[5-fluoro-2-[(6-methylsulfonyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)methyl]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazine

4-butan-2-yl-8-fluoro-6-[5-fluoro-2-[(6-methylsulfonyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)methyl]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 159349818) has the molecular formula C26H29F2N5O3S and a molecular weight of 529.61 g/mol. Its IUPAC name is 4-butan-2-yl-8-fluoro-6-[5-fluoro-2-[(6-methylsulfonyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)methyl]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-butan-2-yl-8-fluoro-6-[5-fluoro-2-[(6-methylsulfonyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)methyl]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazine
PubChem CID159349818
Molecular FormulaC26H29F2N5O3S
Molecular Weight529.61 g/mol
Exact Mass529.20
IUPAC Name4-butan-2-yl-8-fluoro-6-[5-fluoro-2-[(6-methylsulfonyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)methyl]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazine
SMILESCCC(C)N1CCOc2c(F)cc(-c3nc(Cc4ccc5c(n4)CCN(S(C)(=O)=O)C5)ncc3F)cc21
InChIInChI=1S/C26H29F2N5O3S/c1-4-16(2)33-9-10-36-26-20(27)11-18(12-23(26)33)25-21(28)14-29-24(31-25)13-19-6-5-17-15-32(37(3,34)35)8-7-22(17)30-19/h5-6,11-12,14,16H,4,7-10,13,15H2,1-3H3
InChIKeyLHEMUAFWQCIFTH-UHFFFAOYSA-N
XLogP3.72
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.61
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-8-fluoro-6-[5-fluoro-2-[(6-methylsulfonyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)methyl]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-butan-2-yl-8-fluoro-6-[5-fluoro-2-[(6-methylsulfonyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)methyl]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazine (CID 159349818) is 4-butan-2-yl-8-fluoro-6-[5-fluoro-2-[(6-methylsulfonyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)methyl]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-butan-2-yl-8-fluoro-6-[5-fluoro-2-[(6-methylsulfonyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)methyl]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-butan-2-yl-8-fluoro-6-[5-fluoro-2-[(6-methylsulfonyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)methyl]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazine is CCC(C)N1CCOc2c(F)cc(-c3nc(Cc4ccc5c(n4)CCN(S(C)(=O)=O)C5)ncc3F)cc21.
What is the InChIKey of 4-butan-2-yl-8-fluoro-6-[5-fluoro-2-[(6-methylsulfonyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)methyl]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazine?
The InChIKey is LHEMUAFWQCIFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O3S/c1-4-16(2)33-9-10-36-26-20(27)11-18(12-23(26)33)25-21(28)14-29-24(31-25)13-19-6-5-17-15-32(37(3,34)35)8-7-22(17)30-19/h5-6,11-12,14,16H,4,7-10,13,15H2,1-3H3.
What are the key properties of 4-butan-2-yl-8-fluoro-6-[5-fluoro-2-[(6-methylsulfonyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)methyl]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazine?
4-butan-2-yl-8-fluoro-6-[5-fluoro-2-[(6-methylsulfonyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)methyl]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 529.61 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-8-fluoro-6-[5-fluoro-2-[(6-methylsulfonyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)methyl]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 159349818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).