2-(2-methoxy-2-piperidin-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

C29H27F6N5O — CID 90917343

IUPAC2-(2-methoxy-2-piperidin-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCOC(Cc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1)N1CCCCC1
InChIInChI=1S/C29H27F6N5O/c1-41-25(40-14-3-2-4-15-40)17-24-38-23-16-18(26-22(29(33,34)35)6-5-13-36-26)7-12-21(23)27(39-24)37-20-10-8-19(9-11-20)28(30,31)32/h5-13,16,25H,2-4,14-15,17H2,1H3,(H,37,38,39)
InChIKeyJVZGXSVSBJTNCB-UHFFFAOYSA-N
MW575.56 g/mol
LogP7.47
Rot. Bonds7

About 2-(2-methoxy-2-piperidin-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

2-(2-methoxy-2-piperidin-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 90917343) has the molecular formula C29H27F6N5O and a molecular weight of 575.56 g/mol. Its IUPAC name is 2-(2-methoxy-2-piperidin-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-(2-methoxy-2-piperidin-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID90917343
Molecular FormulaC29H27F6N5O
Molecular Weight575.56 g/mol
Exact Mass575.21
IUPAC Name2-(2-methoxy-2-piperidin-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCOC(Cc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1)N1CCCCC1
InChIInChI=1S/C29H27F6N5O/c1-41-25(40-14-3-2-4-15-40)17-24-38-23-16-18(26-22(29(33,34)35)6-5-13-36-26)7-12-21(23)27(39-24)37-20-10-8-19(9-11-20)28(30,31)32/h5-13,16,25H,2-4,14-15,17H2,1H3,(H,37,38,39)
InChIKeyJVZGXSVSBJTNCB-UHFFFAOYSA-N
XLogP7.47
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.56
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-2-piperidin-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of 2-(2-methoxy-2-piperidin-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 90917343) is 2-(2-methoxy-2-piperidin-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 2-(2-methoxy-2-piperidin-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 2-(2-methoxy-2-piperidin-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is COC(Cc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1)N1CCCCC1.
What is the InChIKey of 2-(2-methoxy-2-piperidin-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is JVZGXSVSBJTNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F6N5O/c1-41-25(40-14-3-2-4-15-40)17-24-38-23-16-18(26-22(29(33,34)35)6-5-13-36-26)7-12-21(23)27(39-24)37-20-10-8-19(9-11-20)28(30,31)32/h5-13,16,25H,2-4,14-15,17H2,1H3,(H,37,38,39).
What are the key properties of 2-(2-methoxy-2-piperidin-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
2-(2-methoxy-2-piperidin-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 575.56 g/mol, XLogP of 7.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-2-piperidin-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 90917343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).