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

C35H36F6N6O — CID 57444412

IUPAC3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(dicyclopropylmethyl)-8-methylquinolin-2-amine
SMILESCc1cccc2cc(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ncc(N4CCOCC4)cn3)c(NC(C3CC3)C3CC3)nc12
InChIInChI=1S/C35H36F6N6O/c1-21-3-2-4-25-15-26(32(44-30(21)25)45-31(23-5-6-23)24-7-8-24)20-47(33-42-17-29(18-43-33)46-9-11-48-12-10-46)19-22-13-27(34(36,37)38)16-28(14-22)35(39,40)41/h2-4,13-18,23-24,31H,5-12,19-20H2,1H3,(H,44,45)
InChIKeyCLMMUQVANVKGBR-UHFFFAOYSA-N
MW670.70 g/mol
LogP8.01
Rot. Bonds10

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

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(dicyclopropylmethyl)-8-methylquinolin-2-amine (PubChem CID 57444412) has the molecular formula C35H36F6N6O and a molecular weight of 670.70 g/mol. Its IUPAC name is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(dicyclopropylmethyl)-8-methylquinolin-2-amine.

Molecular Properties

Compound Name3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(dicyclopropylmethyl)-8-methylquinolin-2-amine
PubChem CID57444412
Molecular FormulaC35H36F6N6O
Molecular Weight670.70 g/mol
Exact Mass670.29
IUPAC Name3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(dicyclopropylmethyl)-8-methylquinolin-2-amine
SMILESCc1cccc2cc(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ncc(N4CCOCC4)cn3)c(NC(C3CC3)C3CC3)nc12
InChIInChI=1S/C35H36F6N6O/c1-21-3-2-4-25-15-26(32(44-30(21)25)45-31(23-5-6-23)24-7-8-24)20-47(33-42-17-29(18-43-33)46-9-11-48-12-10-46)19-22-13-27(34(36,37)38)16-28(14-22)35(39,40)41/h2-4,13-18,23-24,31H,5-12,19-20H2,1H3,(H,44,45)
InChIKeyCLMMUQVANVKGBR-UHFFFAOYSA-N
XLogP8.01
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.70
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]methyl]-N-(dicyclopropylmethyl)-8-methylquinolin-2-amine
CID 57444413
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
1-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(dicyclopropylmethylamino)-8-methylquinolin-3-yl]methyl]amino]tetrazol-2-yl]propan-2-ol
CID 57486797
2-N-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]-5-N,5-N-dimethyl-2-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrimidine-2,5-diamine;N,N-bis(cyclopropylmethyl)-3-[[(5-ethylpyrimidin-2-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-8-methylquinolin-2-amine;N,N-bis(cyclopropylmethyl)-8-methyl-3-[[[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]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
CID 162240519
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-amine
CID 86626778
2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]phenol
CID 86626865
5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(cyclopropen-1-ylmethyl)-N-(cyclopropylmethyl)-1-ethylpyrazolo[3,4-b]pyridin-6-amine
CID 149134115
tert-butyl 3-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]ethylamino]propanoate
CID 142759712
ethyl 7-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]ethylamino]heptanoate
CID 142759729
2-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]acetic acid
CID 70641932
sodium 7-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]ethylamino]heptanoate
CID 142759726
5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(dicyclopropylmethyl)-1,3-dimethylpyrazolo[5,4-b]pyridin-6-amine
CID 57444428

Frequently Asked Questions

What is the IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(dicyclopropylmethyl)-8-methylquinolin-2-amine?
The IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(dicyclopropylmethyl)-8-methylquinolin-2-amine (CID 57444412) is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(dicyclopropylmethyl)-8-methylquinolin-2-amine.
What is the SMILES notation for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(dicyclopropylmethyl)-8-methylquinolin-2-amine?
The canonical SMILES for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(dicyclopropylmethyl)-8-methylquinolin-2-amine is Cc1cccc2cc(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ncc(N4CCOCC4)cn3)c(NC(C3CC3)C3CC3)nc12.
What is the InChIKey of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(dicyclopropylmethyl)-8-methylquinolin-2-amine?
The InChIKey is CLMMUQVANVKGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F6N6O/c1-21-3-2-4-25-15-26(32(44-30(21)25)45-31(23-5-6-23)24-7-8-24)20-47(33-42-17-29(18-43-33)46-9-11-48-12-10-46)19-22-13-27(34(36,37)38)16-28(14-22)35(39,40)41/h2-4,13-18,23-24,31H,5-12,19-20H2,1H3,(H,44,45).
What are the key properties of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(dicyclopropylmethyl)-8-methylquinolin-2-amine?
3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(dicyclopropylmethyl)-8-methylquinolin-2-amine has a molecular weight of 670.70 g/mol, XLogP of 8.01, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(dicyclopropylmethyl)-8-methylquinolin-2-amine is sourced from PubChem (CID 57444412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).