(2R)-1-(6-aminopurin-9-yl)-3-(4-benzhydrylpiperazin-1-yl)propan-2-ol

C25H29N7O — CID 11744134

IUPAC(2R)-1-(6-aminopurin-9-yl)-3-(4-benzhydrylpiperazin-1-yl)propan-2-ol
SMILESNc1ncnc2c1ncn2C[C@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H29N7O/c26-24-22-25(28-17-27-24)32(18-29-22)16-21(33)15-30-11-13-31(14-12-30)23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,17-18,21,23,33H,11-16H2,(H2,26,27,28)/t21-/m1/s1
InChIKeyIOJQHUZPSPYORM-OAQYLSRUSA-N
MW443.56 g/mol
LogP2.18
Rot. Bonds7

About (2R)-1-(6-aminopurin-9-yl)-3-(4-benzhydrylpiperazin-1-yl)propan-2-ol

(2R)-1-(6-aminopurin-9-yl)-3-(4-benzhydrylpiperazin-1-yl)propan-2-ol (PubChem CID 11744134) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is (2R)-1-(6-aminopurin-9-yl)-3-(4-benzhydrylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(6-aminopurin-9-yl)-3-(4-benzhydrylpiperazin-1-yl)propan-2-ol
PubChem CID11744134
Molecular FormulaC25H29N7O
Molecular Weight443.56 g/mol
Exact Mass443.24
IUPAC Name(2R)-1-(6-aminopurin-9-yl)-3-(4-benzhydrylpiperazin-1-yl)propan-2-ol
SMILESNc1ncnc2c1ncn2C[C@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H29N7O/c26-24-22-25(28-17-27-24)32(18-29-22)16-21(33)15-30-11-13-31(14-12-30)23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,17-18,21,23,33H,11-16H2,(H2,26,27,28)/t21-/m1/s1
InChIKeyIOJQHUZPSPYORM-OAQYLSRUSA-N
XLogP2.18
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(6-aminopurin-9-yl)-3-(4-benzhydrylpiperazin-1-yl)propan-2-ol?
The IUPAC name of (2R)-1-(6-aminopurin-9-yl)-3-(4-benzhydrylpiperazin-1-yl)propan-2-ol (CID 11744134) is (2R)-1-(6-aminopurin-9-yl)-3-(4-benzhydrylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for (2R)-1-(6-aminopurin-9-yl)-3-(4-benzhydrylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for (2R)-1-(6-aminopurin-9-yl)-3-(4-benzhydrylpiperazin-1-yl)propan-2-ol is Nc1ncnc2c1ncn2C[C@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (2R)-1-(6-aminopurin-9-yl)-3-(4-benzhydrylpiperazin-1-yl)propan-2-ol?
The InChIKey is IOJQHUZPSPYORM-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H29N7O/c26-24-22-25(28-17-27-24)32(18-29-22)16-21(33)15-30-11-13-31(14-12-30)23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,17-18,21,23,33H,11-16H2,(H2,26,27,28)/t21-/m1/s1.
What are the key properties of (2R)-1-(6-aminopurin-9-yl)-3-(4-benzhydrylpiperazin-1-yl)propan-2-ol?
(2R)-1-(6-aminopurin-9-yl)-3-(4-benzhydrylpiperazin-1-yl)propan-2-ol has a molecular weight of 443.56 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(6-aminopurin-9-yl)-3-(4-benzhydrylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 11744134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).