N-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylphenyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine

C31H47F3N6O2S — CID 58201097

IUPACN-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylphenyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESC=S(C)(=O)N(C)[C@@H]1CCCC[C@H]1Cc1nc(Nc2cc(C)c(N3CCN(C(C)(C)C)CC3)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C31H47F3N6O2S/c1-21-17-25(28(42-6)19-27(21)39-13-15-40(16-14-39)30(2,3)4)37-29-35-20-23(31(32,33)34)24(36-29)18-22-11-9-10-12-26(22)38(5)43(7,8)41/h17,19-20,22,26H,7,9-16,18H2,1-6,8H3,(H,35,36,37)/t22-,26+,43?/m0/s1
InChIKeyAZCFPZYEEUHTTK-KKWSDWQBSA-N
MW624.82 g/mol
LogP5.77
Rot. Bonds8

About N-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylphenyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine

N-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylphenyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 58201097) has the molecular formula C31H47F3N6O2S and a molecular weight of 624.82 g/mol. Its IUPAC name is N-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylphenyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylphenyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID58201097
Molecular FormulaC31H47F3N6O2S
Molecular Weight624.82 g/mol
Exact Mass624.34
IUPAC NameN-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylphenyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESC=S(C)(=O)N(C)[C@@H]1CCCC[C@H]1Cc1nc(Nc2cc(C)c(N3CCN(C(C)(C)C)CC3)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C31H47F3N6O2S/c1-21-17-25(28(42-6)19-27(21)39-13-15-40(16-14-39)30(2,3)4)37-29-35-20-23(31(32,33)34)24(36-29)18-22-11-9-10-12-26(22)38(5)43(7,8)41/h17,19-20,22,26H,7,9-16,18H2,1-6,8H3,(H,35,36,37)/t22-,26+,43?/m0/s1
InChIKeyAZCFPZYEEUHTTK-KKWSDWQBSA-N
XLogP5.77
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.82
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylphenyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine with MolForge

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Related Compounds

N-[6-chloro-19-methoxy-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaen-10-yl]-N-methylmethanesulfonamide
CID 56946736
Syn-dfci-00114
CID 155804523
6-Chloro-19-methoxy-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene
CID 56946732
N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475704
2-(2-(2-(2-((2-Methoxy-4-(piperazin-1-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60148563
5-(difluoromethoxy)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 129120326
5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(3-methoxy-4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 139390147
4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine
CID 72724724
N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-8-phenylquinazolin-2-amine
CID 72724868
N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-8-pyridin-3-ylquinazolin-2-amine
CID 72724869
8-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]quinazoline-2,8-diamine
CID 72724870
4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-N-methylpyrimidine-2,4-diamine
CID 72725641

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylphenyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylphenyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 58201097) is N-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylphenyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylphenyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylphenyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine is C=S(C)(=O)N(C)[C@@H]1CCCC[C@H]1Cc1nc(Nc2cc(C)c(N3CCN(C(C)(C)C)CC3)cc2OC)ncc1C(F)(F)F.
What is the InChIKey of N-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylphenyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is AZCFPZYEEUHTTK-KKWSDWQBSA-N. The full InChI is InChI=1S/C31H47F3N6O2S/c1-21-17-25(28(42-6)19-27(21)39-13-15-40(16-14-39)30(2,3)4)37-29-35-20-23(31(32,33)34)24(36-29)18-22-11-9-10-12-26(22)38(5)43(7,8)41/h17,19-20,22,26H,7,9-16,18H2,1-6,8H3,(H,35,36,37)/t22-,26+,43?/m0/s1.
What are the key properties of N-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylphenyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine?
N-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylphenyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 624.82 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylphenyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 58201097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).