bis((1R,3S,5R)-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

C60H67ClF6N12O4S2 — CID 158819526

IUPACbis((1R,3S,5R)-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.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
InChIInChI=1S/2C30H33F3N6O2S.ClH/c2*1-39(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;/h2*4-7,10,12,15-17,20,22-23,35H,8-9,11,13-14H2,1-3H3,(H,36,37,38);1H/t2*20-,22+,23-;/m11./s1
InChIKeyWVBQFHVZPCPQCI-MGUKQJJCSA-N
MW1233.85 g/mol
LogP11.81
Rot. Bonds18

About bis((1R,3S,5R)-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

bis((1R,3S,5R)-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 158819526) has the molecular formula C60H67ClF6N12O4S2 and a molecular weight of 1233.85 g/mol. Its IUPAC name is bis((1R,3S,5R)-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 Namebis((1R,3S,5R)-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 CID158819526
Molecular FormulaC60H67ClF6N12O4S2
Molecular Weight1233.85 g/mol
Exact Mass1232.44
IUPAC Namebis((1R,3S,5R)-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.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
InChIInChI=1S/2C30H33F3N6O2S.ClH/c2*1-39(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;/h2*4-7,10,12,15-17,20,22-23,35H,8-9,11,13-14H2,1-3H3,(H,36,37,38);1H/t2*20-,22+,23-;/m11./s1
InChIKeyWVBQFHVZPCPQCI-MGUKQJJCSA-N
XLogP11.81
TPSA184.54 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001233.85
LogP ≤ 511.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze bis((1R,3S,5R)-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 bis((1R,3S,5R)-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 bis((1R,3S,5R)-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 158819526) is bis((1R,3S,5R)-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 bis((1R,3S,5R)-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 bis((1R,3S,5R)-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.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 bis((1R,3S,5R)-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 WVBQFHVZPCPQCI-MGUKQJJCSA-N. The full InChI is InChI=1S/2C30H33F3N6O2S.ClH/c2*1-39(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;/h2*4-7,10,12,15-17,20,22-23,35H,8-9,11,13-14H2,1-3H3,(H,36,37,38);1H/t2*20-,22+,23-;/m11./s1.
What are the key properties of bis((1R,3S,5R)-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?
bis((1R,3S,5R)-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 1233.85 g/mol, XLogP of 11.81, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis((1R,3S,5R)-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 158819526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).