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

C60H58F6N12O5S2 — CID 161282263

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

4-(5-methoxy-3-pyridinyl)benzaldehyde;(1S,3R,5R)-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]methyl]-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine;(1S,3R,5R)-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine (PubChem CID 161282263) has the molecular formula C60H58F6N12O5S2 and a molecular weight of 1205.32 g/mol. Its IUPAC name is 4-(5-methoxy-3-pyridinyl)benzaldehyde;(1S,3R,5R)-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]methyl]-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine;(1S,3R,5R)-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine.

Molecular Properties

• Compound Name: 4-(5-methoxy-3-pyridinyl)benzaldehyde;(1S,3R,5R)-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]methyl]-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine;(1S,3R,5R)-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine
• PubChem CID: 161282263
• Molecular Formula: C60H58F6N12O5S2
• Molecular Weight: 1205.32 g/mol
• Exact Mass: 1204.40
• IUPAC Name: 4-(5-methoxy-3-pyridinyl)benzaldehyde;(1S,3R,5R)-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]methyl]-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine;(1S,3R,5R)-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine
• SMILES: COc1cncc(-c2ccc(C=O)cc2)c1.COc1cncc(-c2ccc(CN[C@@H]3C[C@H](Nc4ncnc5sc(CC(F)(F)F)cc45)C[C@H](c4ncco4)C3)cc2)c1.N[C@@H]1C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C[C@H](c2ncco2)C1
• InChI: InChI=1S/C30H29F3N6O2S.C17H18F3N5OS.C13H11NO2/c1-40-24-10-21(15-34-16-24)19-4-2-18(3-5-19)14-36-22-8-20(28-35-6-7-41-28)9-23(11-22)39-27-26-12-25(13-30(31,32)33)42-29(26)38-17-37-27;18-17(19,20)7-12-6-13-14(23-8-24-16(13)27-12)25-11-4-9(3-10(21)5-11)15-22-1-2-26-15;1-16-13-6-12(7-14-8-13)11-4-2-10(9-15)3-5-11/h2-7,10,12,15-17,20,22-23,36H,8-9,11,13-14H2,1H3,(H,37,38,39);1-2,6,8-11H,3-5,7,21H2,(H,23,24,25);2-9H,1H3/t20-,22+,23-;9-,10+,11-;/m11./s1
• InChIKey: VFGATJJHDVIUFU-LDYKGQRLSA-N
• XLogP: 13.19
• TPSA: 227.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1205.32
LogP ≤ 5	13.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(5-methoxy-3-pyridinyl)benzaldehyde;(1S,3R,5R)-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]methyl]-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine;(1S,3R,5R)-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine?

The IUPAC name of 4-(5-methoxy-3-pyridinyl)benzaldehyde;(1S,3R,5R)-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]methyl]-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine;(1S,3R,5R)-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine (CID 161282263) is 4-(5-methoxy-3-pyridinyl)benzaldehyde;(1S,3R,5R)-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]methyl]-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine;(1S,3R,5R)-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine.

What is the SMILES notation for 4-(5-methoxy-3-pyridinyl)benzaldehyde;(1S,3R,5R)-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]methyl]-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine;(1S,3R,5R)-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine?

The canonical SMILES for 4-(5-methoxy-3-pyridinyl)benzaldehyde;(1S,3R,5R)-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]methyl]-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine;(1S,3R,5R)-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine is COc1cncc(-c2ccc(C=O)cc2)c1.COc1cncc(-c2ccc(CN[C@@H]3C[C@H](Nc4ncnc5sc(CC(F)(F)F)cc45)C[C@H](c4ncco4)C3)cc2)c1.N[C@@H]1C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C[C@H](c2ncco2)C1.

What is the InChIKey of 4-(5-methoxy-3-pyridinyl)benzaldehyde;(1S,3R,5R)-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]methyl]-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine;(1S,3R,5R)-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine?

The InChIKey is VFGATJJHDVIUFU-LDYKGQRLSA-N. The full InChI is InChI=1S/C30H29F3N6O2S.C17H18F3N5OS.C13H11NO2/c1-40-24-10-21(15-34-16-24)19-4-2-18(3-5-19)14-36-22-8-20(28-35-6-7-41-28)9-23(11-22)39-27-26-12-25(13-30(31,32)33)42-29(26)38-17-37-27;18-17(19,20)7-12-6-13-14(23-8-24-16(13)27-12)25-11-4-9(3-10(21)5-11)15-22-1-2-26-15;1-16-13-6-12(7-14-8-13)11-4-2-10(9-15)3-5-11/h2-7,10,12,15-17,20,22-23,36H,8-9,11,13-14H2,1H3,(H,37,38,39);1-2,6,8-11H,3-5,7,21H2,(H,23,24,25);2-9H,1H3/t20-,22+,23-;9-,10+,11-;/m11./s1.

What are the key properties of 4-(5-methoxy-3-pyridinyl)benzaldehyde;(1S,3R,5R)-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]methyl]-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine;(1S,3R,5R)-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine?

4-(5-methoxy-3-pyridinyl)benzaldehyde;(1S,3R,5R)-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]methyl]-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine;(1S,3R,5R)-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine has a molecular weight of 1205.32 g/mol, XLogP of 13.19, 16 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-methoxy-3-pyridinyl)benzaldehyde;(1S,3R,5R)-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]methyl]-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine;(1S,3R,5R)-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine is sourced from PubChem (CID 161282263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).