N,N-bis(cyclopropylmethyl)-8-methyl-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]quinolin-2-amine

C36H41F3N6O — CID 118642707

IUPACN,N-bis(cyclopropylmethyl)-8-methyl-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]quinolin-2-amine
SMILESCc1cc(CN(Cc2cc3cccc(C)c3nc2N(CC2CC2)CC2CC2)c2ncc(N3CCOCC3)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C36H41F3N6O/c1-24-14-28(16-31(15-24)36(37,38)39)22-45(35-40-18-32(19-41-35)43-10-12-46-13-11-43)23-30-17-29-5-3-4-25(2)33(29)42-34(30)44(20-26-6-7-26)21-27-8-9-27/h3-5,14-19,26-27H,6-13,20-23H2,1-2H3
InChIKeyQNYRXYJMNPTSCQ-UHFFFAOYSA-N
MW630.76 g/mol
LogP7.33
Rot. Bonds11

About N,N-bis(cyclopropylmethyl)-8-methyl-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]quinolin-2-amine

N,N-bis(cyclopropylmethyl)-8-methyl-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]quinolin-2-amine (PubChem CID 118642707) has the molecular formula C36H41F3N6O and a molecular weight of 630.76 g/mol. Its IUPAC name is N,N-bis(cyclopropylmethyl)-8-methyl-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]quinolin-2-amine.

Molecular Properties

Compound NameN,N-bis(cyclopropylmethyl)-8-methyl-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]quinolin-2-amine
PubChem CID118642707
Molecular FormulaC36H41F3N6O
Molecular Weight630.76 g/mol
Exact Mass630.33
IUPAC NameN,N-bis(cyclopropylmethyl)-8-methyl-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]quinolin-2-amine
SMILESCc1cc(CN(Cc2cc3cccc(C)c3nc2N(CC2CC2)CC2CC2)c2ncc(N3CCOCC3)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C36H41F3N6O/c1-24-14-28(16-31(15-24)36(37,38)39)22-45(35-40-18-32(19-41-35)43-10-12-46-13-11-43)23-30-17-29-5-3-4-25(2)33(29)42-34(30)44(20-26-6-7-26)21-27-8-9-27/h3-5,14-19,26-27H,6-13,20-23H2,1-2H3
InChIKeyQNYRXYJMNPTSCQ-UHFFFAOYSA-N
XLogP7.33
TPSA57.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.76
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(cyclopropylmethyl)-8-methyl-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]quinolin-2-amine?
The IUPAC name of N,N-bis(cyclopropylmethyl)-8-methyl-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]quinolin-2-amine (CID 118642707) is N,N-bis(cyclopropylmethyl)-8-methyl-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]quinolin-2-amine.
What is the SMILES notation for N,N-bis(cyclopropylmethyl)-8-methyl-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]quinolin-2-amine?
The canonical SMILES for N,N-bis(cyclopropylmethyl)-8-methyl-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]quinolin-2-amine is Cc1cc(CN(Cc2cc3cccc(C)c3nc2N(CC2CC2)CC2CC2)c2ncc(N3CCOCC3)cn2)cc(C(F)(F)F)c1.
What is the InChIKey of N,N-bis(cyclopropylmethyl)-8-methyl-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]quinolin-2-amine?
The InChIKey is QNYRXYJMNPTSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F3N6O/c1-24-14-28(16-31(15-24)36(37,38)39)22-45(35-40-18-32(19-41-35)43-10-12-46-13-11-43)23-30-17-29-5-3-4-25(2)33(29)42-34(30)44(20-26-6-7-26)21-27-8-9-27/h3-5,14-19,26-27H,6-13,20-23H2,1-2H3.
What are the key properties of N,N-bis(cyclopropylmethyl)-8-methyl-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]quinolin-2-amine?
N,N-bis(cyclopropylmethyl)-8-methyl-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]quinolin-2-amine has a molecular weight of 630.76 g/mol, XLogP of 7.33, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(cyclopropylmethyl)-8-methyl-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]quinolin-2-amine is sourced from PubChem (CID 118642707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).