(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-[6-(1,2,4-triazol-1-yl)purin-9-yl]propan-2-ol

C27H29N9O — CID 10368535

IUPAC(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-[6-(1,2,4-triazol-1-yl)purin-9-yl]propan-2-ol
SMILESO[C@@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc2c(-n3cncn3)ncnc21
InChIInChI=1S/C27H29N9O/c37-23(16-35-20-31-24-26(35)29-18-30-27(24)36-19-28-17-32-36)15-33-11-13-34(14-12-33)25(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-10,17-20,23,25,37H,11-16H2/t23-/m0/s1
InChIKeyDZCBKKULKQHYHN-QHCPKHFHSA-N
MW495.59 g/mol
LogP2.18
Rot. Bonds8

About (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-[6-(1,2,4-triazol-1-yl)purin-9-yl]propan-2-ol

(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-[6-(1,2,4-triazol-1-yl)purin-9-yl]propan-2-ol (PubChem CID 10368535) has the molecular formula C27H29N9O and a molecular weight of 495.59 g/mol. Its IUPAC name is (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-[6-(1,2,4-triazol-1-yl)purin-9-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-[6-(1,2,4-triazol-1-yl)purin-9-yl]propan-2-ol
PubChem CID10368535
Molecular FormulaC27H29N9O
Molecular Weight495.59 g/mol
Exact Mass495.25
IUPAC Name(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-[6-(1,2,4-triazol-1-yl)purin-9-yl]propan-2-ol
SMILESO[C@@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc2c(-n3cncn3)ncnc21
InChIInChI=1S/C27H29N9O/c37-23(16-35-20-31-24-26(35)29-18-30-27(24)36-19-28-17-32-36)15-33-11-13-34(14-12-33)25(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-10,17-20,23,25,37H,11-16H2/t23-/m0/s1
InChIKeyDZCBKKULKQHYHN-QHCPKHFHSA-N
XLogP2.18
TPSA101.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-[6-(1,2,4-triazol-1-yl)purin-9-yl]propan-2-ol?
The IUPAC name of (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-[6-(1,2,4-triazol-1-yl)purin-9-yl]propan-2-ol (CID 10368535) is (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-[6-(1,2,4-triazol-1-yl)purin-9-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-[6-(1,2,4-triazol-1-yl)purin-9-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-[6-(1,2,4-triazol-1-yl)purin-9-yl]propan-2-ol is O[C@@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc2c(-n3cncn3)ncnc21.
What is the InChIKey of (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-[6-(1,2,4-triazol-1-yl)purin-9-yl]propan-2-ol?
The InChIKey is DZCBKKULKQHYHN-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H29N9O/c37-23(16-35-20-31-24-26(35)29-18-30-27(24)36-19-28-17-32-36)15-33-11-13-34(14-12-33)25(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-10,17-20,23,25,37H,11-16H2/t23-/m0/s1.
What are the key properties of (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-[6-(1,2,4-triazol-1-yl)purin-9-yl]propan-2-ol?
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-[6-(1,2,4-triazol-1-yl)purin-9-yl]propan-2-ol has a molecular weight of 495.59 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-[6-(1,2,4-triazol-1-yl)purin-9-yl]propan-2-ol is sourced from PubChem (CID 10368535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).