[5-[6-[4-methoxy-3-(trifluoromethyl)phenyl]quinazolin-4-yl]-3-pyridinyl]-(2-methylpiperazin-1-yl)methanone

C27H24F3N5O2 — CID 90374015

IUPAC[5-[6-[4-methoxy-3-(trifluoromethyl)phenyl]quinazolin-4-yl]-3-pyridinyl]-(2-methylpiperazin-1-yl)methanone
SMILESCOc1ccc(-c2ccc3ncnc(-c4cncc(C(=O)N5CCNCC5C)c4)c3c2)cc1C(F)(F)F
InChIInChI=1S/C27H24F3N5O2/c1-16-12-31-7-8-35(16)26(36)20-9-19(13-32-14-20)25-21-10-17(3-5-23(21)33-15-34-25)18-4-6-24(37-2)22(11-18)27(28,29)30/h3-6,9-11,13-16,31H,7-8,12H2,1-2H3
InChIKeyGEXNNQVVDRAUSO-UHFFFAOYSA-N
MW507.52 g/mol
LogP4.82
Rot. Bonds4

About [5-[6-[4-methoxy-3-(trifluoromethyl)phenyl]quinazolin-4-yl]-3-pyridinyl]-(2-methylpiperazin-1-yl)methanone

[5-[6-[4-methoxy-3-(trifluoromethyl)phenyl]quinazolin-4-yl]-3-pyridinyl]-(2-methylpiperazin-1-yl)methanone (PubChem CID 90374015) has the molecular formula C27H24F3N5O2 and a molecular weight of 507.52 g/mol. Its IUPAC name is [5-[6-[4-methoxy-3-(trifluoromethyl)phenyl]quinazolin-4-yl]-3-pyridinyl]-(2-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-[6-[4-methoxy-3-(trifluoromethyl)phenyl]quinazolin-4-yl]-3-pyridinyl]-(2-methylpiperazin-1-yl)methanone
PubChem CID90374015
Molecular FormulaC27H24F3N5O2
Molecular Weight507.52 g/mol
Exact Mass507.19
IUPAC Name[5-[6-[4-methoxy-3-(trifluoromethyl)phenyl]quinazolin-4-yl]-3-pyridinyl]-(2-methylpiperazin-1-yl)methanone
SMILESCOc1ccc(-c2ccc3ncnc(-c4cncc(C(=O)N5CCNCC5C)c4)c3c2)cc1C(F)(F)F
InChIInChI=1S/C27H24F3N5O2/c1-16-12-31-7-8-35(16)26(36)20-9-19(13-32-14-20)25-21-10-17(3-5-23(21)33-15-34-25)18-4-6-24(37-2)22(11-18)27(28,29)30/h3-6,9-11,13-16,31H,7-8,12H2,1-2H3
InChIKeyGEXNNQVVDRAUSO-UHFFFAOYSA-N
XLogP4.82
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.52
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[6-[4-methoxy-3-(trifluoromethyl)phenyl]quinazolin-4-yl]-3-pyridinyl]-(2-methylpiperazin-1-yl)methanone?
The IUPAC name of [5-[6-[4-methoxy-3-(trifluoromethyl)phenyl]quinazolin-4-yl]-3-pyridinyl]-(2-methylpiperazin-1-yl)methanone (CID 90374015) is [5-[6-[4-methoxy-3-(trifluoromethyl)phenyl]quinazolin-4-yl]-3-pyridinyl]-(2-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-[6-[4-methoxy-3-(trifluoromethyl)phenyl]quinazolin-4-yl]-3-pyridinyl]-(2-methylpiperazin-1-yl)methanone?
The canonical SMILES for [5-[6-[4-methoxy-3-(trifluoromethyl)phenyl]quinazolin-4-yl]-3-pyridinyl]-(2-methylpiperazin-1-yl)methanone is COc1ccc(-c2ccc3ncnc(-c4cncc(C(=O)N5CCNCC5C)c4)c3c2)cc1C(F)(F)F.
What is the InChIKey of [5-[6-[4-methoxy-3-(trifluoromethyl)phenyl]quinazolin-4-yl]-3-pyridinyl]-(2-methylpiperazin-1-yl)methanone?
The InChIKey is GEXNNQVVDRAUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O2/c1-16-12-31-7-8-35(16)26(36)20-9-19(13-32-14-20)25-21-10-17(3-5-23(21)33-15-34-25)18-4-6-24(37-2)22(11-18)27(28,29)30/h3-6,9-11,13-16,31H,7-8,12H2,1-2H3.
What are the key properties of [5-[6-[4-methoxy-3-(trifluoromethyl)phenyl]quinazolin-4-yl]-3-pyridinyl]-(2-methylpiperazin-1-yl)methanone?
[5-[6-[4-methoxy-3-(trifluoromethyl)phenyl]quinazolin-4-yl]-3-pyridinyl]-(2-methylpiperazin-1-yl)methanone has a molecular weight of 507.52 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-[4-methoxy-3-(trifluoromethyl)phenyl]quinazolin-4-yl]-3-pyridinyl]-(2-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 90374015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).