2-ethyl-7-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-(3-methylpiperidin-1-yl)quinazoline

C29H31F2N3 — CID 170089589

IUPAC2-ethyl-7-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-(3-methylpiperidin-1-yl)quinazoline
SMILESCCc1nc(N2CCCC(C)C2)c2ccc(-c3cc(C)cc4ccc(F)c(CC)c34)c(F)c2n1
InChIInChI=1S/C29H31F2N3/c1-5-20-24(30)12-9-19-14-18(4)15-23(26(19)20)21-10-11-22-28(27(21)31)32-25(6-2)33-29(22)34-13-7-8-17(3)16-34/h9-12,14-15,17H,5-8,13,16H2,1-4H3
InChIKeyQFCHLALPYYDGBJ-UHFFFAOYSA-N
MW459.58 g/mol
LogP7.40
Rot. Bonds4

About 2-ethyl-7-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-(3-methylpiperidin-1-yl)quinazoline

2-ethyl-7-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-(3-methylpiperidin-1-yl)quinazoline (PubChem CID 170089589) has the molecular formula C29H31F2N3 and a molecular weight of 459.58 g/mol. Its IUPAC name is 2-ethyl-7-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-(3-methylpiperidin-1-yl)quinazoline.

Molecular Properties

Compound Name2-ethyl-7-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-(3-methylpiperidin-1-yl)quinazoline
PubChem CID170089589
Molecular FormulaC29H31F2N3
Molecular Weight459.58 g/mol
Exact Mass459.25
IUPAC Name2-ethyl-7-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-(3-methylpiperidin-1-yl)quinazoline
SMILESCCc1nc(N2CCCC(C)C2)c2ccc(-c3cc(C)cc4ccc(F)c(CC)c34)c(F)c2n1
InChIInChI=1S/C29H31F2N3/c1-5-20-24(30)12-9-19-14-18(4)15-23(26(19)20)21-10-11-22-28(27(21)31)32-25(6-2)33-29(22)34-13-7-8-17(3)16-34/h9-12,14-15,17H,5-8,13,16H2,1-4H3
InChIKeyQFCHLALPYYDGBJ-UHFFFAOYSA-N
XLogP7.40
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.58
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-(3-methylpiperidin-1-yl)quinazoline?
The IUPAC name of 2-ethyl-7-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-(3-methylpiperidin-1-yl)quinazoline (CID 170089589) is 2-ethyl-7-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-(3-methylpiperidin-1-yl)quinazoline.
What is the SMILES notation for 2-ethyl-7-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-(3-methylpiperidin-1-yl)quinazoline?
The canonical SMILES for 2-ethyl-7-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-(3-methylpiperidin-1-yl)quinazoline is CCc1nc(N2CCCC(C)C2)c2ccc(-c3cc(C)cc4ccc(F)c(CC)c34)c(F)c2n1.
What is the InChIKey of 2-ethyl-7-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-(3-methylpiperidin-1-yl)quinazoline?
The InChIKey is QFCHLALPYYDGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N3/c1-5-20-24(30)12-9-19-14-18(4)15-23(26(19)20)21-10-11-22-28(27(21)31)32-25(6-2)33-29(22)34-13-7-8-17(3)16-34/h9-12,14-15,17H,5-8,13,16H2,1-4H3.
What are the key properties of 2-ethyl-7-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-(3-methylpiperidin-1-yl)quinazoline?
2-ethyl-7-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-(3-methylpiperidin-1-yl)quinazoline has a molecular weight of 459.58 g/mol, XLogP of 7.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-(3-methylpiperidin-1-yl)quinazoline is sourced from PubChem (CID 170089589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).