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

C28H30F3N5O2S — CID 150523529

IUPAC(1R,3S,5R)-5-methoxy-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]methyl]-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine
SMILESCOc1cncc(-c2ccc(CN[C@@H]3C[C@H](Nc4ncnc5sc(CC(F)(F)F)cc45)C[C@H](OC)C3)cc2)c1
InChIInChI=1S/C28H30F3N5O2S/c1-37-22-9-20(33-13-17-3-5-18(6-4-17)19-7-23(38-2)15-32-14-19)8-21(10-22)36-26-25-11-24(12-28(29,30)31)39-27(25)35-16-34-26/h3-7,11,14-16,20-22,33H,8-10,12-13H2,1-2H3,(H,34,35,36)/t20-,21+,22-/m1/s1
InChIKeyICIIOZPFGKEWLC-BHIFYINESA-N
MW557.64 g/mol
LogP6.00
Rot. Bonds9

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

(1R,3S,5R)-5-methoxy-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]methyl]-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine (PubChem CID 150523529) has the molecular formula C28H30F3N5O2S and a molecular weight of 557.64 g/mol. Its IUPAC name is (1R,3S,5R)-5-methoxy-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]methyl]-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine.

Molecular Properties

Compound Name(1R,3S,5R)-5-methoxy-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]methyl]-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine
PubChem CID150523529
Molecular FormulaC28H30F3N5O2S
Molecular Weight557.64 g/mol
Exact Mass557.21
IUPAC Name(1R,3S,5R)-5-methoxy-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]methyl]-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine
SMILESCOc1cncc(-c2ccc(CN[C@@H]3C[C@H](Nc4ncnc5sc(CC(F)(F)F)cc45)C[C@H](OC)C3)cc2)c1
InChIInChI=1S/C28H30F3N5O2S/c1-37-22-9-20(33-13-17-3-5-18(6-4-17)19-7-23(38-2)15-32-14-19)8-21(10-22)36-26-25-11-24(12-28(29,30)31)39-27(25)35-16-34-26/h3-7,11,14-16,20-22,33H,8-10,12-13H2,1-2H3,(H,34,35,36)/t20-,21+,22-/m1/s1
InChIKeyICIIOZPFGKEWLC-BHIFYINESA-N
XLogP6.00
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.64
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-5-methoxy-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]methyl]-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine?
The IUPAC name of (1R,3S,5R)-5-methoxy-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]methyl]-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine (CID 150523529) is (1R,3S,5R)-5-methoxy-1-N-[[4-(5-methoxy-3-pyridinyl)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 (1R,3S,5R)-5-methoxy-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]methyl]-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine?
The canonical SMILES for (1R,3S,5R)-5-methoxy-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]methyl]-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine is COc1cncc(-c2ccc(CN[C@@H]3C[C@H](Nc4ncnc5sc(CC(F)(F)F)cc45)C[C@H](OC)C3)cc2)c1.
What is the InChIKey of (1R,3S,5R)-5-methoxy-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]methyl]-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine?
The InChIKey is ICIIOZPFGKEWLC-BHIFYINESA-N. The full InChI is InChI=1S/C28H30F3N5O2S/c1-37-22-9-20(33-13-17-3-5-18(6-4-17)19-7-23(38-2)15-32-14-19)8-21(10-22)36-26-25-11-24(12-28(29,30)31)39-27(25)35-16-34-26/h3-7,11,14-16,20-22,33H,8-10,12-13H2,1-2H3,(H,34,35,36)/t20-,21+,22-/m1/s1.
What are the key properties of (1R,3S,5R)-5-methoxy-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]methyl]-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine?
(1R,3S,5R)-5-methoxy-1-N-[[4-(5-methoxy-3-pyridinyl)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 557.64 g/mol, XLogP of 6.00, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-5-methoxy-1-N-[[4-(5-methoxy-3-pyridinyl)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 150523529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).