4-[[9-cyclopropyl-6-(3,5-dimethoxyanilino)purin-2-yl]amino]cyclohexan-1-ol

C22H28N6O3 — CID 176909254

IUPAC4-[[9-cyclopropyl-6-(3,5-dimethoxyanilino)purin-2-yl]amino]cyclohexan-1-ol
SMILESCOc1cc(Nc2nc(NC3CCC(O)CC3)nc3c2ncn3C2CC2)cc(OC)c1
InChIInChI=1S/C22H28N6O3/c1-30-17-9-14(10-18(11-17)31-2)24-20-19-21(28(12-23-19)15-5-6-15)27-22(26-20)25-13-3-7-16(29)8-4-13/h9-13,15-16,29H,3-8H2,1-2H3,(H2,24,25,26,27)
InChIKeyHVPYNCRXTJNWOP-UHFFFAOYSA-N
MW424.51 g/mol
LogP3.64
Rot. Bonds7

About 4-[[9-cyclopropyl-6-(3,5-dimethoxyanilino)purin-2-yl]amino]cyclohexan-1-ol

4-[[9-cyclopropyl-6-(3,5-dimethoxyanilino)purin-2-yl]amino]cyclohexan-1-ol (PubChem CID 176909254) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is 4-[[9-cyclopropyl-6-(3,5-dimethoxyanilino)purin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[9-cyclopropyl-6-(3,5-dimethoxyanilino)purin-2-yl]amino]cyclohexan-1-ol
PubChem CID176909254
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC Name4-[[9-cyclopropyl-6-(3,5-dimethoxyanilino)purin-2-yl]amino]cyclohexan-1-ol
SMILESCOc1cc(Nc2nc(NC3CCC(O)CC3)nc3c2ncn3C2CC2)cc(OC)c1
InChIInChI=1S/C22H28N6O3/c1-30-17-9-14(10-18(11-17)31-2)24-20-19-21(28(12-23-19)15-5-6-15)27-22(26-20)25-13-3-7-16(29)8-4-13/h9-13,15-16,29H,3-8H2,1-2H3,(H2,24,25,26,27)
InChIKeyHVPYNCRXTJNWOP-UHFFFAOYSA-N
XLogP3.64
TPSA106.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[9-cyclopropyl-6-(3,5-dimethoxyanilino)purin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[9-cyclopropyl-6-(3,5-dimethoxyanilino)purin-2-yl]amino]cyclohexan-1-ol (CID 176909254) is 4-[[9-cyclopropyl-6-(3,5-dimethoxyanilino)purin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[9-cyclopropyl-6-(3,5-dimethoxyanilino)purin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[9-cyclopropyl-6-(3,5-dimethoxyanilino)purin-2-yl]amino]cyclohexan-1-ol is COc1cc(Nc2nc(NC3CCC(O)CC3)nc3c2ncn3C2CC2)cc(OC)c1.
What is the InChIKey of 4-[[9-cyclopropyl-6-(3,5-dimethoxyanilino)purin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is HVPYNCRXTJNWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-30-17-9-14(10-18(11-17)31-2)24-20-19-21(28(12-23-19)15-5-6-15)27-22(26-20)25-13-3-7-16(29)8-4-13/h9-13,15-16,29H,3-8H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 4-[[9-cyclopropyl-6-(3,5-dimethoxyanilino)purin-2-yl]amino]cyclohexan-1-ol?
4-[[9-cyclopropyl-6-(3,5-dimethoxyanilino)purin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 424.51 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-cyclopropyl-6-(3,5-dimethoxyanilino)purin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 176909254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).