N-(5-ethyl-2-methoxy-4-piperazin-1-ylphenyl)-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine

C27H39F3N6O2S — CID 58200910

IUPACN-(5-ethyl-2-methoxy-4-piperazin-1-ylphenyl)-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESC=S(C)(=O)N(C)[C@@H]1CCC[C@H]1Cc1nc(Nc2cc(CC)c(N3CCNCC3)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C27H39F3N6O2S/c1-6-18-14-22(25(38-3)16-24(18)36-12-10-31-11-13-36)34-26-32-17-20(27(28,29)30)21(33-26)15-19-8-7-9-23(19)35(2)39(4,5)37/h14,16-17,19,23,31H,4,6-13,15H2,1-3,5H3,(H,32,33,34)/t19-,23+,39?/m0/s1
InChIKeyFGOYWEVVVUNRSZ-HSVOKYAOSA-N
MW568.71 g/mol
LogP4.12
Rot. Bonds9

About N-(5-ethyl-2-methoxy-4-piperazin-1-ylphenyl)-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine

N-(5-ethyl-2-methoxy-4-piperazin-1-ylphenyl)-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 58200910) has the molecular formula C27H39F3N6O2S and a molecular weight of 568.71 g/mol. Its IUPAC name is N-(5-ethyl-2-methoxy-4-piperazin-1-ylphenyl)-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(5-ethyl-2-methoxy-4-piperazin-1-ylphenyl)-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID58200910
Molecular FormulaC27H39F3N6O2S
Molecular Weight568.71 g/mol
Exact Mass568.28
IUPAC NameN-(5-ethyl-2-methoxy-4-piperazin-1-ylphenyl)-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESC=S(C)(=O)N(C)[C@@H]1CCC[C@H]1Cc1nc(Nc2cc(CC)c(N3CCNCC3)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C27H39F3N6O2S/c1-6-18-14-22(25(38-3)16-24(18)36-12-10-31-11-13-36)34-26-32-17-20(27(28,29)30)21(33-26)15-19-8-7-9-23(19)35(2)39(4,5)37/h14,16-17,19,23,31H,4,6-13,15H2,1-3,5H3,(H,32,33,34)/t19-,23+,39?/m0/s1
InChIKeyFGOYWEVVVUNRSZ-HSVOKYAOSA-N
XLogP4.12
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.71
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(5-ethyl-2-methoxy-4-piperazin-1-ylphenyl)-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine with MolForge

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Related Compounds

Syn-dfci-00114
CID 155804523
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
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,5-dimethylpyrimidine-2,4-diamine
CID 72724725
US20240352000, Example 9
CID 166475731
N-[5-methoxy-2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 46202449
N-[5-fluoro-2-[[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide
CID 46202784
N-[2-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide
CID 46203114
N-[2-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 46203738
N-[5-fluoro-2-[[[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide
CID 46204714
N-[5-fluoro-2-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide
CID 46204715

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-2-methoxy-4-piperazin-1-ylphenyl)-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-(5-ethyl-2-methoxy-4-piperazin-1-ylphenyl)-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 58200910) is N-(5-ethyl-2-methoxy-4-piperazin-1-ylphenyl)-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-(5-ethyl-2-methoxy-4-piperazin-1-ylphenyl)-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-(5-ethyl-2-methoxy-4-piperazin-1-ylphenyl)-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine is C=S(C)(=O)N(C)[C@@H]1CCC[C@H]1Cc1nc(Nc2cc(CC)c(N3CCNCC3)cc2OC)ncc1C(F)(F)F.
What is the InChIKey of N-(5-ethyl-2-methoxy-4-piperazin-1-ylphenyl)-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is FGOYWEVVVUNRSZ-HSVOKYAOSA-N. The full InChI is InChI=1S/C27H39F3N6O2S/c1-6-18-14-22(25(38-3)16-24(18)36-12-10-31-11-13-36)34-26-32-17-20(27(28,29)30)21(33-26)15-19-8-7-9-23(19)35(2)39(4,5)37/h14,16-17,19,23,31H,4,6-13,15H2,1-3,5H3,(H,32,33,34)/t19-,23+,39?/m0/s1.
What are the key properties of N-(5-ethyl-2-methoxy-4-piperazin-1-ylphenyl)-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine?
N-(5-ethyl-2-methoxy-4-piperazin-1-ylphenyl)-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 568.71 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-2-methoxy-4-piperazin-1-ylphenyl)-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 58200910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).