1-N-[4-[4-(tert-butylamino)piperidin-1-yl]-3-methylquinolin-2-yl]-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine;N-tert-butylpiperidin-4-amine;1-N-(4-chloro-3-methylquinolin-2-yl)-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine

C60H69ClF6N14 — CID 159876932

IUPAC1-N-[4-[4-(tert-butylamino)piperidin-1-yl]-3-methylquinolin-2-yl]-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine;N-tert-butylpiperidin-4-amine;1-N-(4-chloro-3-methylquinolin-2-yl)-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine
SMILESCC(C)(C)NC1CCNCC1.Cc1c(Nc2cccc(Nc3nccc(C(F)(F)F)n3)c2)nc2ccccc2c1Cl.Cc1c(Nc2cccc(Nc3nccc(C(F)(F)F)n3)c2)nc2ccccc2c1N1CCC(NC(C)(C)C)CC1
InChIInChI=1S/C30H34F3N7.C21H15ClF3N5.C9H20N2/c1-19-26(40-16-13-20(14-17-40)39-29(2,3)4)23-10-5-6-11-24(23)37-27(19)35-21-8-7-9-22(18-21)36-28-34-15-12-25(38-28)30(31,32)33;1-12-18(22)15-7-2-3-8-16(15)29-19(12)27-13-5-4-6-14(11-13)28-20-26-10-9-17(30-20)21(23,24)25;1-9(2,3)11-8-4-6-10-7-5-8/h5-12,15,18,20,39H,13-14,16-17H2,1-4H3,(H,35,37)(H,34,36,38);2-11H,1H3,(H,27,29)(H,26,28,30);8,10-11H,4-7H2,1-3H3
InChIKeyNTAHBSXIYHSYEJ-UHFFFAOYSA-N
MW1135.75 g/mol
LogP14.82
Rot. Bonds11

About 1-N-[4-[4-(tert-butylamino)piperidin-1-yl]-3-methylquinolin-2-yl]-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine;N-tert-butylpiperidin-4-amine;1-N-(4-chloro-3-methylquinolin-2-yl)-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine

1-N-[4-[4-(tert-butylamino)piperidin-1-yl]-3-methylquinolin-2-yl]-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine;N-tert-butylpiperidin-4-amine;1-N-(4-chloro-3-methylquinolin-2-yl)-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine (PubChem CID 159876932) has the molecular formula C60H69ClF6N14 and a molecular weight of 1135.75 g/mol. Its IUPAC name is 1-N-[4-[4-(tert-butylamino)piperidin-1-yl]-3-methylquinolin-2-yl]-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine;N-tert-butylpiperidin-4-amine;1-N-(4-chloro-3-methylquinolin-2-yl)-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[4-[4-(tert-butylamino)piperidin-1-yl]-3-methylquinolin-2-yl]-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine;N-tert-butylpiperidin-4-amine;1-N-(4-chloro-3-methylquinolin-2-yl)-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine
PubChem CID159876932
Molecular FormulaC60H69ClF6N14
Molecular Weight1135.75 g/mol
Exact Mass1134.54
IUPAC Name1-N-[4-[4-(tert-butylamino)piperidin-1-yl]-3-methylquinolin-2-yl]-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine;N-tert-butylpiperidin-4-amine;1-N-(4-chloro-3-methylquinolin-2-yl)-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine
SMILESCC(C)(C)NC1CCNCC1.Cc1c(Nc2cccc(Nc3nccc(C(F)(F)F)n3)c2)nc2ccccc2c1Cl.Cc1c(Nc2cccc(Nc3nccc(C(F)(F)F)n3)c2)nc2ccccc2c1N1CCC(NC(C)(C)C)CC1
InChIInChI=1S/C30H34F3N7.C21H15ClF3N5.C9H20N2/c1-19-26(40-16-13-20(14-17-40)39-29(2,3)4)23-10-5-6-11-24(23)37-27(19)35-21-8-7-9-22(18-21)36-28-34-15-12-25(38-28)30(31,32)33;1-12-18(22)15-7-2-3-8-16(15)29-19(12)27-13-5-4-6-14(11-13)28-20-26-10-9-17(30-20)21(23,24)25;1-9(2,3)11-8-4-6-10-7-5-8/h5-12,15,18,20,39H,13-14,16-17H2,1-4H3,(H,35,37)(H,34,36,38);2-11H,1H3,(H,27,29)(H,26,28,30);8,10-11H,4-7H2,1-3H3
InChIKeyNTAHBSXIYHSYEJ-UHFFFAOYSA-N
XLogP14.82
TPSA164.79 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001135.75
LogP ≤ 514.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Analyze 1-N-[4-[4-(tert-butylamino)piperidin-1-yl]-3-methylquinolin-2-yl]-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine;N-tert-butylpiperidin-4-amine;1-N-(4-chloro-3-methylquinolin-2-yl)-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine with MolForge

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Launch Full Analysis

Related Compounds

N1-(7-chloroquinolin-4-yl)-N3-(6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl)propane-1,3-diamine
CID 70684938
N-(8-{6H,7H,8H,9H-cyclohexa[b]1,8-naphthyridin-5-ylamino}octyl)-6H,7H,8H,9H-cyclohexa[b]1,8-naphthyridin-5-amine
CID 23644780
5-chloro-N4-((S)-1-(8-chloro-2-(pyridin-2-yl)quinolin-3-yl)ethyl)pyrimidine-2,4-diamine
CID 24944522
N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)hexane-1,6-diamine
CID 70682872
N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]propane-1,3-diamine
CID 70684940
N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]hexane-1,6-diamine
CID 70684941
N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]propane-1,3-diamine
CID 70684942
N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]ethane-1,2-diamine
CID 70689190
N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)butane-1,4-diamine
CID 70691269
N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]butane-1,4-diamine
CID 70693382
N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]butane-1,4-diamine
CID 70697504
N-(7-chloroquinolin-4-yl)-N'-(2-piperidin-1-ylpyrimidin-4-yl)propane-1,3-diamine
CID 71736286

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[4-(tert-butylamino)piperidin-1-yl]-3-methylquinolin-2-yl]-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine;N-tert-butylpiperidin-4-amine;1-N-(4-chloro-3-methylquinolin-2-yl)-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine?
The IUPAC name of 1-N-[4-[4-(tert-butylamino)piperidin-1-yl]-3-methylquinolin-2-yl]-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine;N-tert-butylpiperidin-4-amine;1-N-(4-chloro-3-methylquinolin-2-yl)-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine (CID 159876932) is 1-N-[4-[4-(tert-butylamino)piperidin-1-yl]-3-methylquinolin-2-yl]-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine;N-tert-butylpiperidin-4-amine;1-N-(4-chloro-3-methylquinolin-2-yl)-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine.
What is the SMILES notation for 1-N-[4-[4-(tert-butylamino)piperidin-1-yl]-3-methylquinolin-2-yl]-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine;N-tert-butylpiperidin-4-amine;1-N-(4-chloro-3-methylquinolin-2-yl)-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine?
The canonical SMILES for 1-N-[4-[4-(tert-butylamino)piperidin-1-yl]-3-methylquinolin-2-yl]-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine;N-tert-butylpiperidin-4-amine;1-N-(4-chloro-3-methylquinolin-2-yl)-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine is CC(C)(C)NC1CCNCC1.Cc1c(Nc2cccc(Nc3nccc(C(F)(F)F)n3)c2)nc2ccccc2c1Cl.Cc1c(Nc2cccc(Nc3nccc(C(F)(F)F)n3)c2)nc2ccccc2c1N1CCC(NC(C)(C)C)CC1.
What is the InChIKey of 1-N-[4-[4-(tert-butylamino)piperidin-1-yl]-3-methylquinolin-2-yl]-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine;N-tert-butylpiperidin-4-amine;1-N-(4-chloro-3-methylquinolin-2-yl)-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine?
The InChIKey is NTAHBSXIYHSYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N7.C21H15ClF3N5.C9H20N2/c1-19-26(40-16-13-20(14-17-40)39-29(2,3)4)23-10-5-6-11-24(23)37-27(19)35-21-8-7-9-22(18-21)36-28-34-15-12-25(38-28)30(31,32)33;1-12-18(22)15-7-2-3-8-16(15)29-19(12)27-13-5-4-6-14(11-13)28-20-26-10-9-17(30-20)21(23,24)25;1-9(2,3)11-8-4-6-10-7-5-8/h5-12,15,18,20,39H,13-14,16-17H2,1-4H3,(H,35,37)(H,34,36,38);2-11H,1H3,(H,27,29)(H,26,28,30);8,10-11H,4-7H2,1-3H3.
What are the key properties of 1-N-[4-[4-(tert-butylamino)piperidin-1-yl]-3-methylquinolin-2-yl]-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine;N-tert-butylpiperidin-4-amine;1-N-(4-chloro-3-methylquinolin-2-yl)-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine?
1-N-[4-[4-(tert-butylamino)piperidin-1-yl]-3-methylquinolin-2-yl]-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine;N-tert-butylpiperidin-4-amine;1-N-(4-chloro-3-methylquinolin-2-yl)-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine has a molecular weight of 1135.75 g/mol, XLogP of 14.82, 11 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-[4-(tert-butylamino)piperidin-1-yl]-3-methylquinolin-2-yl]-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine;N-tert-butylpiperidin-4-amine;1-N-(4-chloro-3-methylquinolin-2-yl)-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine is sourced from PubChem (CID 159876932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).