trans-(1S,3R)-1-[2-[6-[(Z)-butan-2-ylideneamino]-9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol

C24H30N6O2 — CID 143121095

About trans-(1S,3R)-1-[2-[6-[(Z)-butan-2-ylideneamino]-9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol

trans-(1S,3R)-1-[2-[6-[(Z)-butan-2-ylideneamino]-9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol (PubChem CID 143121095) has the molecular formula C24H30N6O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is trans-(1S,3R)-1-[2-[6-[(Z)-butan-2-ylideneamino]-9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol.

Molecular Properties

• Compound Name: trans-(1S,3R)-1-[2-[6-[(Z)-butan-2-ylideneamino]-9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol
• PubChem CID: 143121095
• Molecular Formula: C24H30N6O2
• Molecular Weight: 434.54 g/mol
• Exact Mass: 434.24
• IUPAC Name: trans-(1S,3R)-1-[2-[6-[(Z)-butan-2-ylideneamino]-9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol
• SMILES: CC/C(C)=N\c1nc(C#C[C@]2(O)CCC[C@@H](C)C2)nc2c1ncn2Cc1c(C)noc1C
• InChI: InChI=1S/C24H30N6O2/c1-6-16(3)26-22-21-23(30(14-25-21)13-19-17(4)29-32-18(19)5)28-20(27-22)9-11-24(31)10-7-8-15(2)12-24/h14-15,31H,6-8,10,12-13H2,1-5H3/b26-16-/t15-,24-/m1/s1
• InChIKey: KRTMNGYAHQTFMX-DKURAUEWSA-N
• XLogP: 4.27
• TPSA: 102.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.54
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-1-[2-[6-[(Z)-butan-2-ylideneamino]-9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol?

The IUPAC name of trans-(1S,3R)-1-[2-[6-[(Z)-butan-2-ylideneamino]-9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol (CID 143121095) is trans-(1S,3R)-1-[2-[6-[(Z)-butan-2-ylideneamino]-9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol.

What is the SMILES notation for trans-(1S,3R)-1-[2-[6-[(Z)-butan-2-ylideneamino]-9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol?

The canonical SMILES for trans-(1S,3R)-1-[2-[6-[(Z)-butan-2-ylideneamino]-9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol is CC/C(C)=N\c1nc(C#C[C@]2(O)CCC[C@@H](C)C2)nc2c1ncn2Cc1c(C)noc1C.

What is the InChIKey of trans-(1S,3R)-1-[2-[6-[(Z)-butan-2-ylideneamino]-9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol?

The InChIKey is KRTMNGYAHQTFMX-DKURAUEWSA-N. The full InChI is InChI=1S/C24H30N6O2/c1-6-16(3)26-22-21-23(30(14-25-21)13-19-17(4)29-32-18(19)5)28-20(27-22)9-11-24(31)10-7-8-15(2)12-24/h14-15,31H,6-8,10,12-13H2,1-5H3/b26-16-/t15-,24-/m1/s1.

What are the key properties of trans-(1S,3R)-1-[2-[6-[(Z)-butan-2-ylideneamino]-9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol?

trans-(1S,3R)-1-[2-[6-[(Z)-butan-2-ylideneamino]-9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol has a molecular weight of 434.54 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3R)-1-[2-[6-[(Z)-butan-2-ylideneamino]-9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol is sourced from PubChem (CID 143121095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).