7-(3-methyl-2-pyridinyl)-2-(oxan-4-ylmethyl)-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine

C27H25F3N4O — CID 174480008

IUPAC7-(3-methyl-2-pyridinyl)-2-(oxan-4-ylmethyl)-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
SMILESCc1cccnc1-c1ccc2c(Nc3ccc(C(F)(F)F)cc3)nc(CC3CCOCC3)nc2c1
InChIInChI=1S/C27H25F3N4O/c1-17-3-2-12-31-25(17)19-4-9-22-23(16-19)33-24(15-18-10-13-35-14-11-18)34-26(22)32-21-7-5-20(6-8-21)27(28,29)30/h2-9,12,16,18H,10-11,13-15H2,1H3,(H,32,33,34)
InChIKeyLEUKRKPFRMJAQZ-UHFFFAOYSA-N
MW478.52 g/mol
LogP6.73
Rot. Bonds5

About 7-(3-methyl-2-pyridinyl)-2-(oxan-4-ylmethyl)-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine

7-(3-methyl-2-pyridinyl)-2-(oxan-4-ylmethyl)-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine (PubChem CID 174480008) has the molecular formula C27H25F3N4O and a molecular weight of 478.52 g/mol. Its IUPAC name is 7-(3-methyl-2-pyridinyl)-2-(oxan-4-ylmethyl)-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine.

Molecular Properties

Compound Name7-(3-methyl-2-pyridinyl)-2-(oxan-4-ylmethyl)-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
PubChem CID174480008
Molecular FormulaC27H25F3N4O
Molecular Weight478.52 g/mol
Exact Mass478.20
IUPAC Name7-(3-methyl-2-pyridinyl)-2-(oxan-4-ylmethyl)-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
SMILESCc1cccnc1-c1ccc2c(Nc3ccc(C(F)(F)F)cc3)nc(CC3CCOCC3)nc2c1
InChIInChI=1S/C27H25F3N4O/c1-17-3-2-12-31-25(17)19-4-9-22-23(16-19)33-24(15-18-10-13-35-14-11-18)34-26(22)32-21-7-5-20(6-8-21)27(28,29)30/h2-9,12,16,18H,10-11,13-15H2,1H3,(H,32,33,34)
InChIKeyLEUKRKPFRMJAQZ-UHFFFAOYSA-N
XLogP6.73
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.52
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(3-methyl-2-pyridinyl)-2-(oxan-4-ylmethyl)-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine?
The IUPAC name of 7-(3-methyl-2-pyridinyl)-2-(oxan-4-ylmethyl)-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine (CID 174480008) is 7-(3-methyl-2-pyridinyl)-2-(oxan-4-ylmethyl)-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine.
What is the SMILES notation for 7-(3-methyl-2-pyridinyl)-2-(oxan-4-ylmethyl)-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine?
The canonical SMILES for 7-(3-methyl-2-pyridinyl)-2-(oxan-4-ylmethyl)-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine is Cc1cccnc1-c1ccc2c(Nc3ccc(C(F)(F)F)cc3)nc(CC3CCOCC3)nc2c1.
What is the InChIKey of 7-(3-methyl-2-pyridinyl)-2-(oxan-4-ylmethyl)-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine?
The InChIKey is LEUKRKPFRMJAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O/c1-17-3-2-12-31-25(17)19-4-9-22-23(16-19)33-24(15-18-10-13-35-14-11-18)34-26(22)32-21-7-5-20(6-8-21)27(28,29)30/h2-9,12,16,18H,10-11,13-15H2,1H3,(H,32,33,34).
What are the key properties of 7-(3-methyl-2-pyridinyl)-2-(oxan-4-ylmethyl)-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine?
7-(3-methyl-2-pyridinyl)-2-(oxan-4-ylmethyl)-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine has a molecular weight of 478.52 g/mol, XLogP of 6.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methyl-2-pyridinyl)-2-(oxan-4-ylmethyl)-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine is sourced from PubChem (CID 174480008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).