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

C27H24F6N6 — CID 23537063

IUPAC2-[(4-methylpiperazin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCN1CCN(Cc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1
InChIInChI=1S/C27H24F6N6/c1-38-11-13-39(14-12-38)16-23-36-22-15-17(24-21(27(31,32)33)3-2-10-34-24)4-9-20(22)25(37-23)35-19-7-5-18(6-8-19)26(28,29)30/h2-10,15H,11-14,16H2,1H3,(H,35,36,37)
InChIKeyMVRHNHQQIFTMRV-UHFFFAOYSA-N
MW546.52 g/mol
LogP6.22
Rot. Bonds5

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

2-[(4-methylpiperazin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 23537063) has the molecular formula C27H24F6N6 and a molecular weight of 546.52 g/mol. Its IUPAC name is 2-[(4-methylpiperazin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-[(4-methylpiperazin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID23537063
Molecular FormulaC27H24F6N6
Molecular Weight546.52 g/mol
Exact Mass546.20
IUPAC Name2-[(4-methylpiperazin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCN1CCN(Cc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1
InChIInChI=1S/C27H24F6N6/c1-38-11-13-39(14-12-38)16-23-36-22-15-17(24-21(27(31,32)33)3-2-10-34-24)4-9-20(22)25(37-23)35-19-7-5-18(6-8-19)26(28,29)30/h2-10,15H,11-14,16H2,1H3,(H,35,36,37)
InChIKeyMVRHNHQQIFTMRV-UHFFFAOYSA-N
XLogP6.22
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.52
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpiperazin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of 2-[(4-methylpiperazin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 23537063) is 2-[(4-methylpiperazin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 2-[(4-methylpiperazin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 2-[(4-methylpiperazin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is CN1CCN(Cc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1.
What is the InChIKey of 2-[(4-methylpiperazin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is MVRHNHQQIFTMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F6N6/c1-38-11-13-39(14-12-38)16-23-36-22-15-17(24-21(27(31,32)33)3-2-10-34-24)4-9-20(22)25(37-23)35-19-7-5-18(6-8-19)26(28,29)30/h2-10,15H,11-14,16H2,1H3,(H,35,36,37).
What are the key properties of 2-[(4-methylpiperazin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
2-[(4-methylpiperazin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 546.52 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpiperazin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 23537063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).