(1S,3R,5S)-3-[[4-(5-methoxy-3-pyridinyl)phenyl]methylamino]-N,N-dimethyl-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide

C30H33F3N6O2S — CID 146636108

IUPAC(1S,3R,5S)-3-[[4-(5-methoxy-3-pyridinyl)phenyl]methylamino]-N,N-dimethyl-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide
SMILESCOc1cncc(-c2ccc(CN[C@H]3C[C@@H](Nc4ncnc5sc(CC(F)(F)F)cc45)C[C@@H](C(=O)N(C)C)C3)cc2)c1
InChIInChI=1S/C30H33F3N6O2S/c1-39(2)29(40)20-8-22(35-14-18-4-6-19(7-5-18)21-10-24(41-3)16-34-15-21)11-23(9-20)38-27-26-12-25(13-30(31,32)33)42-28(26)37-17-36-27/h4-7,10,12,15-17,20,22-23,35H,8-9,11,13-14H2,1-3H3,(H,36,37,38)/t20-,22+,23-/m0/s1
InChIKeyQMURCSDQOKCCOZ-WWNPGLIZSA-N
MW598.70 g/mol
LogP5.69
Rot. Bonds9

About (1S,3R,5S)-3-[[4-(5-methoxy-3-pyridinyl)phenyl]methylamino]-N,N-dimethyl-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide

(1S,3R,5S)-3-[[4-(5-methoxy-3-pyridinyl)phenyl]methylamino]-N,N-dimethyl-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide (PubChem CID 146636108) has the molecular formula C30H33F3N6O2S and a molecular weight of 598.70 g/mol. Its IUPAC name is (1S,3R,5S)-3-[[4-(5-methoxy-3-pyridinyl)phenyl]methylamino]-N,N-dimethyl-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,5S)-3-[[4-(5-methoxy-3-pyridinyl)phenyl]methylamino]-N,N-dimethyl-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide
PubChem CID146636108
Molecular FormulaC30H33F3N6O2S
Molecular Weight598.70 g/mol
Exact Mass598.23
IUPAC Name(1S,3R,5S)-3-[[4-(5-methoxy-3-pyridinyl)phenyl]methylamino]-N,N-dimethyl-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide
SMILESCOc1cncc(-c2ccc(CN[C@H]3C[C@@H](Nc4ncnc5sc(CC(F)(F)F)cc45)C[C@@H](C(=O)N(C)C)C3)cc2)c1
InChIInChI=1S/C30H33F3N6O2S/c1-39(2)29(40)20-8-22(35-14-18-4-6-19(7-5-18)21-10-24(41-3)16-34-15-21)11-23(9-20)38-27-26-12-25(13-30(31,32)33)42-28(26)37-17-36-27/h4-7,10,12,15-17,20,22-23,35H,8-9,11,13-14H2,1-3H3,(H,36,37,38)/t20-,22+,23-/m0/s1
InChIKeyQMURCSDQOKCCOZ-WWNPGLIZSA-N
XLogP5.69
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.70
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S,3R,5S)-3-[[4-(5-methoxy-3-pyridinyl)phenyl]methylamino]-N,N-dimethyl-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S)-3-[[4-(5-methoxy-3-pyridinyl)phenyl]methylamino]-N,N-dimethyl-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide?
The IUPAC name of (1S,3R,5S)-3-[[4-(5-methoxy-3-pyridinyl)phenyl]methylamino]-N,N-dimethyl-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide (CID 146636108) is (1S,3R,5S)-3-[[4-(5-methoxy-3-pyridinyl)phenyl]methylamino]-N,N-dimethyl-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3R,5S)-3-[[4-(5-methoxy-3-pyridinyl)phenyl]methylamino]-N,N-dimethyl-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for (1S,3R,5S)-3-[[4-(5-methoxy-3-pyridinyl)phenyl]methylamino]-N,N-dimethyl-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide is COc1cncc(-c2ccc(CN[C@H]3C[C@@H](Nc4ncnc5sc(CC(F)(F)F)cc45)C[C@@H](C(=O)N(C)C)C3)cc2)c1.
What is the InChIKey of (1S,3R,5S)-3-[[4-(5-methoxy-3-pyridinyl)phenyl]methylamino]-N,N-dimethyl-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide?
The InChIKey is QMURCSDQOKCCOZ-WWNPGLIZSA-N. The full InChI is InChI=1S/C30H33F3N6O2S/c1-39(2)29(40)20-8-22(35-14-18-4-6-19(7-5-18)21-10-24(41-3)16-34-15-21)11-23(9-20)38-27-26-12-25(13-30(31,32)33)42-28(26)37-17-36-27/h4-7,10,12,15-17,20,22-23,35H,8-9,11,13-14H2,1-3H3,(H,36,37,38)/t20-,22+,23-/m0/s1.
What are the key properties of (1S,3R,5S)-3-[[4-(5-methoxy-3-pyridinyl)phenyl]methylamino]-N,N-dimethyl-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide?
(1S,3R,5S)-3-[[4-(5-methoxy-3-pyridinyl)phenyl]methylamino]-N,N-dimethyl-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 598.70 g/mol, XLogP of 5.69, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S)-3-[[4-(5-methoxy-3-pyridinyl)phenyl]methylamino]-N,N-dimethyl-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 146636108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).