2-[[cyclopropylmethyl(propyl)amino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-3-ium-4-amine

C28H27F6N6+ — CID 142908840

IUPAC2-[[cyclopropylmethyl(propyl)amino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-3-ium-4-amine
SMILESCCCN(Cc1nc2cc(-c3ncccc3C(F)(F)F)ccc2c(Nc2ccc(C(F)(F)F)nc2)[nH+]1)CC1CC1
InChIInChI=1S/C28H26F6N6/c1-2-12-40(15-17-5-6-17)16-24-38-22-13-18(25-21(27(29,30)31)4-3-11-35-25)7-9-20(22)26(39-24)37-19-8-10-23(36-14-19)28(32,33)34/h3-4,7-11,13-14,17H,2,5-6,12,15-16H2,1H3,(H,37,38,39)/p+1
InChIKeyYTGDGMVUWDOBAK-UHFFFAOYSA-O
MW561.55 g/mol
LogP6.91
Rot. Bonds9

About 2-[[cyclopropylmethyl(propyl)amino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-3-ium-4-amine

2-[[cyclopropylmethyl(propyl)amino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-3-ium-4-amine (PubChem CID 142908840) has the molecular formula C28H27F6N6+ and a molecular weight of 561.55 g/mol. Its IUPAC name is 2-[[cyclopropylmethyl(propyl)amino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-3-ium-4-amine.

Molecular Properties

Compound Name2-[[cyclopropylmethyl(propyl)amino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-3-ium-4-amine
PubChem CID142908840
Molecular FormulaC28H27F6N6+
Molecular Weight561.55 g/mol
Exact Mass561.22
IUPAC Name2-[[cyclopropylmethyl(propyl)amino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-3-ium-4-amine
SMILESCCCN(Cc1nc2cc(-c3ncccc3C(F)(F)F)ccc2c(Nc2ccc(C(F)(F)F)nc2)[nH+]1)CC1CC1
InChIInChI=1S/C28H26F6N6/c1-2-12-40(15-17-5-6-17)16-24-38-22-13-18(25-21(27(29,30)31)4-3-11-35-25)7-9-20(22)26(39-24)37-19-8-10-23(36-14-19)28(32,33)34/h3-4,7-11,13-14,17H,2,5-6,12,15-16H2,1H3,(H,37,38,39)/p+1
InChIKeyYTGDGMVUWDOBAK-UHFFFAOYSA-O
XLogP6.91
TPSA68.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.55
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropylmethyl(propyl)amino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-3-ium-4-amine?
The IUPAC name of 2-[[cyclopropylmethyl(propyl)amino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-3-ium-4-amine (CID 142908840) is 2-[[cyclopropylmethyl(propyl)amino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-3-ium-4-amine.
What is the SMILES notation for 2-[[cyclopropylmethyl(propyl)amino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-3-ium-4-amine?
The canonical SMILES for 2-[[cyclopropylmethyl(propyl)amino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-3-ium-4-amine is CCCN(Cc1nc2cc(-c3ncccc3C(F)(F)F)ccc2c(Nc2ccc(C(F)(F)F)nc2)[nH+]1)CC1CC1.
What is the InChIKey of 2-[[cyclopropylmethyl(propyl)amino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-3-ium-4-amine?
The InChIKey is YTGDGMVUWDOBAK-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H26F6N6/c1-2-12-40(15-17-5-6-17)16-24-38-22-13-18(25-21(27(29,30)31)4-3-11-35-25)7-9-20(22)26(39-24)37-19-8-10-23(36-14-19)28(32,33)34/h3-4,7-11,13-14,17H,2,5-6,12,15-16H2,1H3,(H,37,38,39)/p+1.
What are the key properties of 2-[[cyclopropylmethyl(propyl)amino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-3-ium-4-amine?
2-[[cyclopropylmethyl(propyl)amino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-3-ium-4-amine has a molecular weight of 561.55 g/mol, XLogP of 6.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropylmethyl(propyl)amino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-3-ium-4-amine is sourced from PubChem (CID 142908840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).