N-[2-(2-chlorophenyl)ethyl]-2-[(3,3-dimethylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

C30H31ClF3N5 — CID 58970396

IUPACN-[2-(2-chlorophenyl)ethyl]-2-[(3,3-dimethylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCC1(C)CCCN(Cc2nc(NCCc3ccccc3Cl)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)C1
InChIInChI=1S/C30H31ClF3N5/c1-29(2)13-6-16-39(19-29)18-26-37-25-17-21(27-23(30(32,33)34)8-5-14-35-27)10-11-22(25)28(38-26)36-15-12-20-7-3-4-9-24(20)31/h3-5,7-11,14,17H,6,12-13,15-16,18-19H2,1-2H3,(H,36,37,38)
InChIKeyNUIXEQZPNYDGFF-UHFFFAOYSA-N
MW554.06 g/mol
LogP7.64
Rot. Bonds7

About N-[2-(2-chlorophenyl)ethyl]-2-[(3,3-dimethylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

N-[2-(2-chlorophenyl)ethyl]-2-[(3,3-dimethylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 58970396) has the molecular formula C30H31ClF3N5 and a molecular weight of 554.06 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)ethyl]-2-[(3,3-dimethylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)ethyl]-2-[(3,3-dimethylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID58970396
Molecular FormulaC30H31ClF3N5
Molecular Weight554.06 g/mol
Exact Mass553.22
IUPAC NameN-[2-(2-chlorophenyl)ethyl]-2-[(3,3-dimethylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCC1(C)CCCN(Cc2nc(NCCc3ccccc3Cl)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)C1
InChIInChI=1S/C30H31ClF3N5/c1-29(2)13-6-16-39(19-29)18-26-37-25-17-21(27-23(30(32,33)34)8-5-14-35-27)10-11-22(25)28(38-26)36-15-12-20-7-3-4-9-24(20)31/h3-5,7-11,14,17H,6,12-13,15-16,18-19H2,1-2H3,(H,36,37,38)
InChIKeyNUIXEQZPNYDGFF-UHFFFAOYSA-N
XLogP7.64
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.06
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)ethyl]-2-[(3,3-dimethylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of N-[2-(2-chlorophenyl)ethyl]-2-[(3,3-dimethylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 58970396) is N-[2-(2-chlorophenyl)ethyl]-2-[(3,3-dimethylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for N-[2-(2-chlorophenyl)ethyl]-2-[(3,3-dimethylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for N-[2-(2-chlorophenyl)ethyl]-2-[(3,3-dimethylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is CC1(C)CCCN(Cc2nc(NCCc3ccccc3Cl)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)C1.
What is the InChIKey of N-[2-(2-chlorophenyl)ethyl]-2-[(3,3-dimethylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is NUIXEQZPNYDGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF3N5/c1-29(2)13-6-16-39(19-29)18-26-37-25-17-21(27-23(30(32,33)34)8-5-14-35-27)10-11-22(25)28(38-26)36-15-12-20-7-3-4-9-24(20)31/h3-5,7-11,14,17H,6,12-13,15-16,18-19H2,1-2H3,(H,36,37,38).
What are the key properties of N-[2-(2-chlorophenyl)ethyl]-2-[(3,3-dimethylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
N-[2-(2-chlorophenyl)ethyl]-2-[(3,3-dimethylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 554.06 g/mol, XLogP of 7.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)ethyl]-2-[(3,3-dimethylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 58970396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).