cis-(3S,5R)-5-ethoxy-1-N-[[4-(5-methoxy-5-methyl-4H-pyridin-3-yl)phenyl]methyl]-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine

C30H36F3N5O2S — CID 146670213

IUPACcis-(3S,5R)-5-ethoxy-1-N-[[4-(5-methoxy-5-methyl-4H-pyridin-3-yl)phenyl]methyl]-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine
SMILESCCO[C@@H]1CC(NCc2ccc(C3=CN=CC(C)(OC)C3)cc2)C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C1
InChIInChI=1S/C30H36F3N5O2S/c1-4-40-24-10-22(35-15-19-5-7-20(8-6-19)21-13-29(2,39-3)17-34-16-21)9-23(11-24)38-27-26-12-25(14-30(31,32)33)41-28(26)37-18-36-27/h5-8,12,16-18,22-24,35H,4,9-11,13-15H2,1-3H3,(H,36,37,38)/t22?,23-,24+,29?/m0/s1
InChIKeyTXOAENOBIKUQIP-WBGUQPIESA-N
MW587.71 g/mol
LogP6.54
Rot. Bonds10

About cis-(3S,5R)-5-ethoxy-1-N-[[4-(5-methoxy-5-methyl-4H-pyridin-3-yl)phenyl]methyl]-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine

cis-(3S,5R)-5-ethoxy-1-N-[[4-(5-methoxy-5-methyl-4H-pyridin-3-yl)phenyl]methyl]-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine (PubChem CID 146670213) has the molecular formula C30H36F3N5O2S and a molecular weight of 587.71 g/mol. Its IUPAC name is cis-(3S,5R)-5-ethoxy-1-N-[[4-(5-methoxy-5-methyl-4H-pyridin-3-yl)phenyl]methyl]-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine.

Molecular Properties

Compound Namecis-(3S,5R)-5-ethoxy-1-N-[[4-(5-methoxy-5-methyl-4H-pyridin-3-yl)phenyl]methyl]-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine
PubChem CID146670213
Molecular FormulaC30H36F3N5O2S
Molecular Weight587.71 g/mol
Exact Mass587.25
IUPAC Namecis-(3S,5R)-5-ethoxy-1-N-[[4-(5-methoxy-5-methyl-4H-pyridin-3-yl)phenyl]methyl]-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine
SMILESCCO[C@@H]1CC(NCc2ccc(C3=CN=CC(C)(OC)C3)cc2)C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C1
InChIInChI=1S/C30H36F3N5O2S/c1-4-40-24-10-22(35-15-19-5-7-20(8-6-19)21-13-29(2,39-3)17-34-16-21)9-23(11-24)38-27-26-12-25(14-30(31,32)33)41-28(26)37-18-36-27/h5-8,12,16-18,22-24,35H,4,9-11,13-15H2,1-3H3,(H,36,37,38)/t22?,23-,24+,29?/m0/s1
InChIKeyTXOAENOBIKUQIP-WBGUQPIESA-N
XLogP6.54
TPSA80.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.71
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze cis-(3S,5R)-5-ethoxy-1-N-[[4-(5-methoxy-5-methyl-4H-pyridin-3-yl)phenyl]methyl]-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine with MolForge

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Related Compounds

cis-(1R,3S)-3-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-1-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine;hydrochloride
CID 157022358
[(1R,3S,5S)-3-methoxy-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamic acid
CID 146636188
N-[4-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclohexyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
CID 155555069
(1R,2S,4R)-4-[[4-(5-methoxy-6-methyl-3-pyridinyl)phenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol;hydrochloride
CID 157022379
cis-(1R,3S)-1-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine
CID 151424092
(1R,2S,4R)-4-[[4-(6-chloro-5-methoxy-3-pyridinyl)phenyl]methylamino]-2-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol
CID 170942909
6-ethyl-N-(3-methoxycyclohexyl)thieno[2,3-d]pyrimidin-4-amine
CID 133399232
N-[1-[(3-fluoro-2-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
CID 118591831
(1R,2S,4R)-4-[[4-(4-chloro-1H-pyrrolo[3,2-c]pyridin-7-yl)phenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol
CID 157022261
tert-butyl N-[(1S,2S,4R)-4-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methylamino]-2-methoxycyclopentyl]-N-methylcarbamate;(1R,3S,4S)-1-N-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methyl]-4-methoxy-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine
CID 157265978
1-(cyclopropylmethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 86297080
N-(3-ethoxycyclobutyl)quinazolin-4-amine
CID 102609150

Frequently Asked Questions

What is the IUPAC name of cis-(3S,5R)-5-ethoxy-1-N-[[4-(5-methoxy-5-methyl-4H-pyridin-3-yl)phenyl]methyl]-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine?
The IUPAC name of cis-(3S,5R)-5-ethoxy-1-N-[[4-(5-methoxy-5-methyl-4H-pyridin-3-yl)phenyl]methyl]-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine (CID 146670213) is cis-(3S,5R)-5-ethoxy-1-N-[[4-(5-methoxy-5-methyl-4H-pyridin-3-yl)phenyl]methyl]-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine.
What is the SMILES notation for cis-(3S,5R)-5-ethoxy-1-N-[[4-(5-methoxy-5-methyl-4H-pyridin-3-yl)phenyl]methyl]-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine?
The canonical SMILES for cis-(3S,5R)-5-ethoxy-1-N-[[4-(5-methoxy-5-methyl-4H-pyridin-3-yl)phenyl]methyl]-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine is CCO[C@@H]1CC(NCc2ccc(C3=CN=CC(C)(OC)C3)cc2)C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C1.
What is the InChIKey of cis-(3S,5R)-5-ethoxy-1-N-[[4-(5-methoxy-5-methyl-4H-pyridin-3-yl)phenyl]methyl]-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine?
The InChIKey is TXOAENOBIKUQIP-WBGUQPIESA-N. The full InChI is InChI=1S/C30H36F3N5O2S/c1-4-40-24-10-22(35-15-19-5-7-20(8-6-19)21-13-29(2,39-3)17-34-16-21)9-23(11-24)38-27-26-12-25(14-30(31,32)33)41-28(26)37-18-36-27/h5-8,12,16-18,22-24,35H,4,9-11,13-15H2,1-3H3,(H,36,37,38)/t22?,23-,24+,29?/m0/s1.
What are the key properties of cis-(3S,5R)-5-ethoxy-1-N-[[4-(5-methoxy-5-methyl-4H-pyridin-3-yl)phenyl]methyl]-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine?
cis-(3S,5R)-5-ethoxy-1-N-[[4-(5-methoxy-5-methyl-4H-pyridin-3-yl)phenyl]methyl]-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine has a molecular weight of 587.71 g/mol, XLogP of 6.54, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,5R)-5-ethoxy-1-N-[[4-(5-methoxy-5-methyl-4H-pyridin-3-yl)phenyl]methyl]-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine is sourced from PubChem (CID 146670213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).