2-[(4-cyclopentylpiperazin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

C31H30F6N6 — CID 10312273

IUPAC2-[(4-cyclopentylpiperazin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESFC(F)(F)c1ccc(Nc2nc(CN3CCN(C4CCCC4)CC3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1
InChIInChI=1S/C31H30F6N6/c32-30(33,34)21-8-10-22(11-9-21)39-29-24-12-7-20(28-25(31(35,36)37)6-3-13-38-28)18-26(24)40-27(41-29)19-42-14-16-43(17-15-42)23-4-1-2-5-23/h3,6-13,18,23H,1-2,4-5,14-17,19H2,(H,39,40,41)
InChIKeyMYADEKXTRWYHEI-UHFFFAOYSA-N
MW600.61 g/mol
LogP7.53
Rot. Bonds6

About 2-[(4-cyclopentylpiperazin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

2-[(4-cyclopentylpiperazin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 10312273) has the molecular formula C31H30F6N6 and a molecular weight of 600.61 g/mol. Its IUPAC name is 2-[(4-cyclopentylpiperazin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-[(4-cyclopentylpiperazin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID10312273
Molecular FormulaC31H30F6N6
Molecular Weight600.61 g/mol
Exact Mass600.24
IUPAC Name2-[(4-cyclopentylpiperazin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESFC(F)(F)c1ccc(Nc2nc(CN3CCN(C4CCCC4)CC3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1
InChIInChI=1S/C31H30F6N6/c32-30(33,34)21-8-10-22(11-9-21)39-29-24-12-7-20(28-25(31(35,36)37)6-3-13-38-28)18-26(24)40-27(41-29)19-42-14-16-43(17-15-42)23-4-1-2-5-23/h3,6-13,18,23H,1-2,4-5,14-17,19H2,(H,39,40,41)
InChIKeyMYADEKXTRWYHEI-UHFFFAOYSA-N
XLogP7.53
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.61
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopentylpiperazin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of 2-[(4-cyclopentylpiperazin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 10312273) is 2-[(4-cyclopentylpiperazin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 2-[(4-cyclopentylpiperazin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 2-[(4-cyclopentylpiperazin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is FC(F)(F)c1ccc(Nc2nc(CN3CCN(C4CCCC4)CC3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1.
What is the InChIKey of 2-[(4-cyclopentylpiperazin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is MYADEKXTRWYHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F6N6/c32-30(33,34)21-8-10-22(11-9-21)39-29-24-12-7-20(28-25(31(35,36)37)6-3-13-38-28)18-26(24)40-27(41-29)19-42-14-16-43(17-15-42)23-4-1-2-5-23/h3,6-13,18,23H,1-2,4-5,14-17,19H2,(H,39,40,41).
What are the key properties of 2-[(4-cyclopentylpiperazin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
2-[(4-cyclopentylpiperazin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 600.61 g/mol, XLogP of 7.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopentylpiperazin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 10312273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).