1-[2-[9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(pentan-3-ylamino)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol

C25H34N6O2 — CID 68892296

IUPAC1-[2-[9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(pentan-3-ylamino)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol
SMILESCCC(CC)Nc1nc(C#CC2(O)CCCC(C)C2)nc2c1ncn2Cc1c(C)noc1C
InChIInChI=1S/C25H34N6O2/c1-6-19(7-2)27-23-22-24(31(15-26-22)14-20-17(4)30-33-18(20)5)29-21(28-23)10-12-25(32)11-8-9-16(3)13-25/h15-16,19,32H,6-9,11,13-14H2,1-5H3,(H,27,28,29)
InChIKeyMRZOWSXMRRZMRA-UHFFFAOYSA-N
MW450.59 g/mol
LogP4.37
Rot. Bonds6

About 1-[2-[9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(pentan-3-ylamino)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol

1-[2-[9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(pentan-3-ylamino)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol (PubChem CID 68892296) has the molecular formula C25H34N6O2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 1-[2-[9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(pentan-3-ylamino)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[2-[9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(pentan-3-ylamino)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol
PubChem CID68892296
Molecular FormulaC25H34N6O2
Molecular Weight450.59 g/mol
Exact Mass450.27
IUPAC Name1-[2-[9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(pentan-3-ylamino)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol
SMILESCCC(CC)Nc1nc(C#CC2(O)CCCC(C)C2)nc2c1ncn2Cc1c(C)noc1C
InChIInChI=1S/C25H34N6O2/c1-6-19(7-2)27-23-22-24(31(15-26-22)14-20-17(4)30-33-18(20)5)29-21(28-23)10-12-25(32)11-8-9-16(3)13-25/h15-16,19,32H,6-9,11,13-14H2,1-5H3,(H,27,28,29)
InChIKeyMRZOWSXMRRZMRA-UHFFFAOYSA-N
XLogP4.37
TPSA101.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(pentan-3-ylamino)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol?
The IUPAC name of 1-[2-[9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(pentan-3-ylamino)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol (CID 68892296) is 1-[2-[9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(pentan-3-ylamino)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol.
What is the SMILES notation for 1-[2-[9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(pentan-3-ylamino)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol?
The canonical SMILES for 1-[2-[9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(pentan-3-ylamino)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol is CCC(CC)Nc1nc(C#CC2(O)CCCC(C)C2)nc2c1ncn2Cc1c(C)noc1C.
What is the InChIKey of 1-[2-[9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(pentan-3-ylamino)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol?
The InChIKey is MRZOWSXMRRZMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O2/c1-6-19(7-2)27-23-22-24(31(15-26-22)14-20-17(4)30-33-18(20)5)29-21(28-23)10-12-25(32)11-8-9-16(3)13-25/h15-16,19,32H,6-9,11,13-14H2,1-5H3,(H,27,28,29).
What are the key properties of 1-[2-[9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(pentan-3-ylamino)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol?
1-[2-[9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(pentan-3-ylamino)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol has a molecular weight of 450.59 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(pentan-3-ylamino)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol is sourced from PubChem (CID 68892296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).