(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;hydrochloride

C30H34ClF3N6O2S — CID 146636107

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;hydrochloride
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.Cl
InChIInChI=1S/C30H33F3N6O2S.ClH/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);1H/t20-,22+,23-;/m0./s1
InChIKeyZLPMNEJZKUBQDI-MLMOZNKJSA-N
MW635.16 g/mol
LogP6.12
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;hydrochloride

(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;hydrochloride (PubChem CID 146636107) has the molecular formula C30H34ClF3N6O2S and a molecular weight of 635.16 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;hydrochloride.

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;hydrochloride
PubChem CID146636107
Molecular FormulaC30H34ClF3N6O2S
Molecular Weight635.16 g/mol
Exact Mass634.21
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;hydrochloride
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.Cl
InChIInChI=1S/C30H33F3N6O2S.ClH/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);1H/t20-,22+,23-;/m0./s1
InChIKeyZLPMNEJZKUBQDI-MLMOZNKJSA-N
XLogP6.12
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.16
LogP ≤ 56.12
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;hydrochloride 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;hydrochloride?
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;hydrochloride (CID 146636107) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride 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.Cl.
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;hydrochloride?
The InChIKey is ZLPMNEJZKUBQDI-MLMOZNKJSA-N. The full InChI is InChI=1S/C30H33F3N6O2S.ClH/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);1H/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;hydrochloride?
(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;hydrochloride has a molecular weight of 635.16 g/mol, XLogP of 6.12, 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;hydrochloride is sourced from PubChem (CID 146636107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).