3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine

C34H35F6N5 — CID 23729223

IUPAC3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine
SMILESCCc1cnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc3cccc(C)c3nc2N(CC2CC2)CC2CC2)nc1
InChIInChI=1S/C34H35F6N5/c1-3-22-15-41-32(42-16-22)45(19-25-11-28(33(35,36)37)14-29(12-25)34(38,39)40)20-27-13-26-6-4-5-21(2)30(26)43-31(27)44(17-23-7-8-23)18-24-9-10-24/h4-6,11-16,23-24H,3,7-10,17-20H2,1-2H3
InChIKeyJQFGSWWMJNTYPP-UHFFFAOYSA-N
MW627.68 g/mol
LogP8.77
Rot. Bonds11

About 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine (PubChem CID 23729223) has the molecular formula C34H35F6N5 and a molecular weight of 627.68 g/mol. Its IUPAC name is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine.

Molecular Properties

Compound Name3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine
PubChem CID23729223
Molecular FormulaC34H35F6N5
Molecular Weight627.68 g/mol
Exact Mass627.28
IUPAC Name3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine
SMILESCCc1cnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc3cccc(C)c3nc2N(CC2CC2)CC2CC2)nc1
InChIInChI=1S/C34H35F6N5/c1-3-22-15-41-32(42-16-22)45(19-25-11-28(33(35,36)37)14-29(12-25)34(38,39)40)20-27-13-26-6-4-5-21(2)30(26)43-31(27)44(17-23-7-8-23)18-24-9-10-24/h4-6,11-16,23-24H,3,7-10,17-20H2,1-2H3
InChIKeyJQFGSWWMJNTYPP-UHFFFAOYSA-N
XLogP8.77
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.68
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ngd-8243
CID 11247522
N-benzyl-2-(pyridin-3-yl)quinazolin-4-amine
CID 667555
N-(6-(4-(trifluoromethyl)phenyl)pyrimidin-4-yl)quinolin-7-amine
CID 10248318
N-benzyl-2-pyridin-4-ylquinazolin-4-amine
CID 921562
(5-Trifluoromethylpyridin-2-yl)-[7-(3-trifluoromethylpyridin-2-yl)quinazolin-4-yl]amine
CID 10238224
2-methyl-N-(4-(trifluoromethyl)phenyl)-7-(3-(trifluoromethyl)pyridin-2-yl)quinazolin-4-amine
CID 10238413
(R)-6-(2-(2-methylpyrrolidin-1-yl)ethyl)-2-(pyrimidin-5-yl)quinoline
CID 11723422
4-(4-Methylpiperazin-1-yl)-2-pyridin-4-ylquinazoline
CID 820817
N-(4-fluorophenyl)-2-pyridin-4-ylquinazolin-4-amine
CID 921587
4-(2-(1-Benzylpiperidin-4-yl)ethyl)quinazoline
CID 10404467
Drl-17822
CID 58689743
4-N-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidine-4,7-diamine
CID 5328057

Frequently Asked Questions

What is the IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine?
The IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine (CID 23729223) is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine.
What is the SMILES notation for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine?
The canonical SMILES for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine is CCc1cnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc3cccc(C)c3nc2N(CC2CC2)CC2CC2)nc1.
What is the InChIKey of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine?
The InChIKey is JQFGSWWMJNTYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F6N5/c1-3-22-15-41-32(42-16-22)45(19-25-11-28(33(35,36)37)14-29(12-25)34(38,39)40)20-27-13-26-6-4-5-21(2)30(26)43-31(27)44(17-23-7-8-23)18-24-9-10-24/h4-6,11-16,23-24H,3,7-10,17-20H2,1-2H3.
What are the key properties of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine?
3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine has a molecular weight of 627.68 g/mol, XLogP of 8.77, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine is sourced from PubChem (CID 23729223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).