4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-6-amine

C31H38F3N5O2 — CID 118617792

IUPAC4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-6-amine
SMILESCOc1ccccc1C1CCN(c2nc(C3(C(F)(F)F)CC3)nc3ccc(N(C)CCN4CCOCC4)cc23)CC1
InChIInChI=1S/C31H38F3N5O2/c1-37(15-16-38-17-19-41-20-18-38)23-7-8-26-25(21-23)28(36-29(35-26)30(11-12-30)31(32,33)34)39-13-9-22(10-14-39)24-5-3-4-6-27(24)40-2/h3-8,21-22H,9-20H2,1-2H3
InChIKeyAVDOHJZYWMIILQ-UHFFFAOYSA-N
MW569.67 g/mol
LogP5.38
Rot. Bonds8

About 4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-6-amine

4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-6-amine (PubChem CID 118617792) has the molecular formula C31H38F3N5O2 and a molecular weight of 569.67 g/mol. Its IUPAC name is 4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-6-amine.

Molecular Properties

Compound Name4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-6-amine
PubChem CID118617792
Molecular FormulaC31H38F3N5O2
Molecular Weight569.67 g/mol
Exact Mass569.30
IUPAC Name4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-6-amine
SMILESCOc1ccccc1C1CCN(c2nc(C3(C(F)(F)F)CC3)nc3ccc(N(C)CCN4CCOCC4)cc23)CC1
InChIInChI=1S/C31H38F3N5O2/c1-37(15-16-38-17-19-41-20-18-38)23-7-8-26-25(21-23)28(36-29(35-26)30(11-12-30)31(32,33)34)39-13-9-22(10-14-39)24-5-3-4-6-27(24)40-2/h3-8,21-22H,9-20H2,1-2H3
InChIKeyAVDOHJZYWMIILQ-UHFFFAOYSA-N
XLogP5.38
TPSA53.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.67
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-6-amine?
The IUPAC name of 4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-6-amine (CID 118617792) is 4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-6-amine.
What is the SMILES notation for 4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-6-amine?
The canonical SMILES for 4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-6-amine is COc1ccccc1C1CCN(c2nc(C3(C(F)(F)F)CC3)nc3ccc(N(C)CCN4CCOCC4)cc23)CC1.
What is the InChIKey of 4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-6-amine?
The InChIKey is AVDOHJZYWMIILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N5O2/c1-37(15-16-38-17-19-41-20-18-38)23-7-8-26-25(21-23)28(36-29(35-26)30(11-12-30)31(32,33)34)39-13-9-22(10-14-39)24-5-3-4-6-27(24)40-2/h3-8,21-22H,9-20H2,1-2H3.
What are the key properties of 4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-6-amine?
4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-6-amine has a molecular weight of 569.67 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-6-amine is sourced from PubChem (CID 118617792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).