trans-(1S,3S)-3-[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexan-1-ol

C28H34N6O5 — CID 138684404

About trans-(1S,3S)-3-[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexan-1-ol

trans-(1S,3S)-3-[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexan-1-ol (PubChem CID 138684404) has the molecular formula C28H34N6O5 and a molecular weight of 534.62 g/mol. Its IUPAC name is trans-(1S,3S)-3-[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: trans-(1S,3S)-3-[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexan-1-ol
• PubChem CID: 138684404
• Molecular Formula: C28H34N6O5
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.26
• IUPAC Name: trans-(1S,3S)-3-[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexan-1-ol
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2OC)c2ncnc3c2nnn3[C@H]2CCC[C@H](O)C2)c(OC)c1
• InChI: InChI=1S/C28H34N6O5/c1-36-22-10-8-18(24(13-22)38-3)15-33(16-19-9-11-23(37-2)14-25(19)39-4)27-26-28(30-17-29-27)34(32-31-26)20-6-5-7-21(35)12-20/h8-11,13-14,17,20-21,35H,5-7,12,15-16H2,1-4H3/t20-,21-/m0/s1
• InChIKey: CQYZAAYDXNQELU-SFTDATJTSA-N
• XLogP: 3.94
• TPSA: 116.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexan-1-ol?

The IUPAC name of trans-(1S,3S)-3-[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexan-1-ol (CID 138684404) is trans-(1S,3S)-3-[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexan-1-ol.

What is the SMILES notation for trans-(1S,3S)-3-[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexan-1-ol?

The canonical SMILES for trans-(1S,3S)-3-[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexan-1-ol is COc1ccc(CN(Cc2ccc(OC)cc2OC)c2ncnc3c2nnn3[C@H]2CCC[C@H](O)C2)c(OC)c1.

What is the InChIKey of trans-(1S,3S)-3-[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexan-1-ol?

The InChIKey is CQYZAAYDXNQELU-SFTDATJTSA-N. The full InChI is InChI=1S/C28H34N6O5/c1-36-22-10-8-18(24(13-22)38-3)15-33(16-19-9-11-23(37-2)14-25(19)39-4)27-26-28(30-17-29-27)34(32-31-26)20-6-5-7-21(35)12-20/h8-11,13-14,17,20-21,35H,5-7,12,15-16H2,1-4H3/t20-,21-/m0/s1.

What are the key properties of trans-(1S,3S)-3-[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexan-1-ol?

trans-(1S,3S)-3-[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexan-1-ol has a molecular weight of 534.62 g/mol, XLogP of 3.94, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3S)-3-[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexan-1-ol is sourced from PubChem (CID 138684404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).