2-(methoxymethyl)-N-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

C27H27F3N4O2 — CID 11363965

IUPAC2-(methoxymethyl)-N-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCOCc1nc(Nc2ccc(C(C)(C)COC)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C27H27F3N4O2/c1-26(2,16-36-4)18-8-10-19(11-9-18)32-25-20-12-7-17(14-22(20)33-23(34-25)15-35-3)24-21(27(28,29)30)6-5-13-31-24/h5-14H,15-16H2,1-4H3,(H,32,33,34)
InChIKeyZVIAVGPZLGKILZ-UHFFFAOYSA-N
MW496.53 g/mol
LogP6.52
Rot. Bonds8

About 2-(methoxymethyl)-N-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

2-(methoxymethyl)-N-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 11363965) has the molecular formula C27H27F3N4O2 and a molecular weight of 496.53 g/mol. Its IUPAC name is 2-(methoxymethyl)-N-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-(methoxymethyl)-N-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID11363965
Molecular FormulaC27H27F3N4O2
Molecular Weight496.53 g/mol
Exact Mass496.21
IUPAC Name2-(methoxymethyl)-N-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCOCc1nc(Nc2ccc(C(C)(C)COC)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C27H27F3N4O2/c1-26(2,16-36-4)18-8-10-19(11-9-18)32-25-20-12-7-17(14-22(20)33-23(34-25)15-35-3)24-21(27(28,29)30)6-5-13-31-24/h5-14H,15-16H2,1-4H3,(H,32,33,34)
InChIKeyZVIAVGPZLGKILZ-UHFFFAOYSA-N
XLogP6.52
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-N-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of 2-(methoxymethyl)-N-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 11363965) is 2-(methoxymethyl)-N-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 2-(methoxymethyl)-N-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 2-(methoxymethyl)-N-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is COCc1nc(Nc2ccc(C(C)(C)COC)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1.
What is the InChIKey of 2-(methoxymethyl)-N-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is ZVIAVGPZLGKILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O2/c1-26(2,16-36-4)18-8-10-19(11-9-18)32-25-20-12-7-17(14-22(20)33-23(34-25)15-35-3)24-21(27(28,29)30)6-5-13-31-24/h5-14H,15-16H2,1-4H3,(H,32,33,34).
What are the key properties of 2-(methoxymethyl)-N-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
2-(methoxymethyl)-N-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 496.53 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-N-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 11363965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).