cyclohexyl-[8-fluoro-6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]methanone

C31H34F3N5O2 — CID 139409615

IUPACcyclohexyl-[8-fluoro-6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
SMILESCN1CCC(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(=O)C4CCCCC4)CCO5)n3)cc2F)CC1
InChIInChI=1S/C31H34F3N5O2/c1-38-11-9-19(10-12-38)23-8-7-22(17-24(23)32)36-31-35-18-26(34)28(37-31)21-15-25(33)29-27(16-21)39(13-14-41-29)30(40)20-5-3-2-4-6-20/h7-8,15-20H,2-6,9-14H2,1H3,(H,35,36,37)
InChIKeyWHRNVETYPFCFCB-UHFFFAOYSA-N
MW565.64 g/mol
LogP6.42
Rot. Bonds5

About cyclohexyl-[8-fluoro-6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]methanone

cyclohexyl-[8-fluoro-6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]methanone (PubChem CID 139409615) has the molecular formula C31H34F3N5O2 and a molecular weight of 565.64 g/mol. Its IUPAC name is cyclohexyl-[8-fluoro-6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[8-fluoro-6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
PubChem CID139409615
Molecular FormulaC31H34F3N5O2
Molecular Weight565.64 g/mol
Exact Mass565.27
IUPAC Namecyclohexyl-[8-fluoro-6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
SMILESCN1CCC(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(=O)C4CCCCC4)CCO5)n3)cc2F)CC1
InChIInChI=1S/C31H34F3N5O2/c1-38-11-9-19(10-12-38)23-8-7-22(17-24(23)32)36-31-35-18-26(34)28(37-31)21-15-25(33)29-27(16-21)39(13-14-41-29)30(40)20-5-3-2-4-6-20/h7-8,15-20H,2-6,9-14H2,1H3,(H,35,36,37)
InChIKeyWHRNVETYPFCFCB-UHFFFAOYSA-N
XLogP6.42
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.64
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[8-fluoro-6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
The IUPAC name of cyclohexyl-[8-fluoro-6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]methanone (CID 139409615) is cyclohexyl-[8-fluoro-6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]methanone.
What is the SMILES notation for cyclohexyl-[8-fluoro-6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
The canonical SMILES for cyclohexyl-[8-fluoro-6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]methanone is CN1CCC(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(=O)C4CCCCC4)CCO5)n3)cc2F)CC1.
What is the InChIKey of cyclohexyl-[8-fluoro-6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
The InChIKey is WHRNVETYPFCFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N5O2/c1-38-11-9-19(10-12-38)23-8-7-22(17-24(23)32)36-31-35-18-26(34)28(37-31)21-15-25(33)29-27(16-21)39(13-14-41-29)30(40)20-5-3-2-4-6-20/h7-8,15-20H,2-6,9-14H2,1H3,(H,35,36,37).
What are the key properties of cyclohexyl-[8-fluoro-6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
cyclohexyl-[8-fluoro-6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]methanone has a molecular weight of 565.64 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[8-fluoro-6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]methanone is sourced from PubChem (CID 139409615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).