N-[2-(2-methylphenyl)ethyl]-2-(piperidin-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

C29H30F3N5 — CID 11562477

IUPACN-[2-(2-methylphenyl)ethyl]-2-(piperidin-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCc1ccccc1CCNc1nc(CN2CCCCC2)nc2cc(-c3ncccc3C(F)(F)F)ccc12
InChIInChI=1S/C29H30F3N5/c1-20-8-3-4-9-21(20)13-15-34-28-23-12-11-22(27-24(29(30,31)32)10-7-14-33-27)18-25(23)35-26(36-28)19-37-16-5-2-6-17-37/h3-4,7-12,14,18H,2,5-6,13,15-17,19H2,1H3,(H,34,35,36)
InChIKeyHJMBPIBWYLWRKT-UHFFFAOYSA-N
MW505.59 g/mol
LogP6.66
Rot. Bonds7

About N-[2-(2-methylphenyl)ethyl]-2-(piperidin-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

N-[2-(2-methylphenyl)ethyl]-2-(piperidin-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 11562477) has the molecular formula C29H30F3N5 and a molecular weight of 505.59 g/mol. Its IUPAC name is N-[2-(2-methylphenyl)ethyl]-2-(piperidin-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[2-(2-methylphenyl)ethyl]-2-(piperidin-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID11562477
Molecular FormulaC29H30F3N5
Molecular Weight505.59 g/mol
Exact Mass505.25
IUPAC NameN-[2-(2-methylphenyl)ethyl]-2-(piperidin-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCc1ccccc1CCNc1nc(CN2CCCCC2)nc2cc(-c3ncccc3C(F)(F)F)ccc12
InChIInChI=1S/C29H30F3N5/c1-20-8-3-4-9-21(20)13-15-34-28-23-12-11-22(27-24(29(30,31)32)10-7-14-33-27)18-25(23)35-26(36-28)19-37-16-5-2-6-17-37/h3-4,7-12,14,18H,2,5-6,13,15-17,19H2,1H3,(H,34,35,36)
InChIKeyHJMBPIBWYLWRKT-UHFFFAOYSA-N
XLogP6.66
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.59
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylphenyl)ethyl]-2-(piperidin-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of N-[2-(2-methylphenyl)ethyl]-2-(piperidin-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 11562477) is N-[2-(2-methylphenyl)ethyl]-2-(piperidin-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for N-[2-(2-methylphenyl)ethyl]-2-(piperidin-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for N-[2-(2-methylphenyl)ethyl]-2-(piperidin-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is Cc1ccccc1CCNc1nc(CN2CCCCC2)nc2cc(-c3ncccc3C(F)(F)F)ccc12.
What is the InChIKey of N-[2-(2-methylphenyl)ethyl]-2-(piperidin-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is HJMBPIBWYLWRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5/c1-20-8-3-4-9-21(20)13-15-34-28-23-12-11-22(27-24(29(30,31)32)10-7-14-33-27)18-25(23)35-26(36-28)19-37-16-5-2-6-17-37/h3-4,7-12,14,18H,2,5-6,13,15-17,19H2,1H3,(H,34,35,36).
What are the key properties of N-[2-(2-methylphenyl)ethyl]-2-(piperidin-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
N-[2-(2-methylphenyl)ethyl]-2-(piperidin-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 505.59 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylphenyl)ethyl]-2-(piperidin-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 11562477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).