(4-phenylpiperazin-1-yl)-[(3S)-1-(7H-purin-6-yl)piperidin-3-yl]methanone

C21H25N7O — CID 40921006

IUPAC(4-phenylpiperazin-1-yl)-[(3S)-1-(7H-purin-6-yl)piperidin-3-yl]methanone
SMILESO=C([C@H]1CCCN(c2ncnc3nc[nH]c23)C1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H25N7O/c29-21(27-11-9-26(10-12-27)17-6-2-1-3-7-17)16-5-4-8-28(13-16)20-18-19(23-14-22-18)24-15-25-20/h1-3,6-7,14-16H,4-5,8-13H2,(H,22,23,24,25)/t16-/m0/s1
InChIKeyGIPORPVZFFWLSO-INIZCTEOSA-N
MW391.48 g/mol
LogP1.92
Rot. Bonds3

About (4-phenylpiperazin-1-yl)-[(3S)-1-(7H-purin-6-yl)piperidin-3-yl]methanone

(4-phenylpiperazin-1-yl)-[(3S)-1-(7H-purin-6-yl)piperidin-3-yl]methanone (PubChem CID 40921006) has the molecular formula C21H25N7O and a molecular weight of 391.48 g/mol. Its IUPAC name is (4-phenylpiperazin-1-yl)-[(3S)-1-(7H-purin-6-yl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name(4-phenylpiperazin-1-yl)-[(3S)-1-(7H-purin-6-yl)piperidin-3-yl]methanone
PubChem CID40921006
Molecular FormulaC21H25N7O
Molecular Weight391.48 g/mol
Exact Mass391.21
IUPAC Name(4-phenylpiperazin-1-yl)-[(3S)-1-(7H-purin-6-yl)piperidin-3-yl]methanone
SMILESO=C([C@H]1CCCN(c2ncnc3nc[nH]c23)C1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H25N7O/c29-21(27-11-9-26(10-12-27)17-6-2-1-3-7-17)16-5-4-8-28(13-16)20-18-19(23-14-22-18)24-15-25-20/h1-3,6-7,14-16H,4-5,8-13H2,(H,22,23,24,25)/t16-/m0/s1
InChIKeyGIPORPVZFFWLSO-INIZCTEOSA-N
XLogP1.92
TPSA81.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperazin-1-yl)-[(3S)-1-(7H-purin-6-yl)piperidin-3-yl]methanone?
The IUPAC name of (4-phenylpiperazin-1-yl)-[(3S)-1-(7H-purin-6-yl)piperidin-3-yl]methanone (CID 40921006) is (4-phenylpiperazin-1-yl)-[(3S)-1-(7H-purin-6-yl)piperidin-3-yl]methanone.
What is the SMILES notation for (4-phenylpiperazin-1-yl)-[(3S)-1-(7H-purin-6-yl)piperidin-3-yl]methanone?
The canonical SMILES for (4-phenylpiperazin-1-yl)-[(3S)-1-(7H-purin-6-yl)piperidin-3-yl]methanone is O=C([C@H]1CCCN(c2ncnc3nc[nH]c23)C1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (4-phenylpiperazin-1-yl)-[(3S)-1-(7H-purin-6-yl)piperidin-3-yl]methanone?
The InChIKey is GIPORPVZFFWLSO-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25N7O/c29-21(27-11-9-26(10-12-27)17-6-2-1-3-7-17)16-5-4-8-28(13-16)20-18-19(23-14-22-18)24-15-25-20/h1-3,6-7,14-16H,4-5,8-13H2,(H,22,23,24,25)/t16-/m0/s1.
What are the key properties of (4-phenylpiperazin-1-yl)-[(3S)-1-(7H-purin-6-yl)piperidin-3-yl]methanone?
(4-phenylpiperazin-1-yl)-[(3S)-1-(7H-purin-6-yl)piperidin-3-yl]methanone has a molecular weight of 391.48 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylpiperazin-1-yl)-[(3S)-1-(7H-purin-6-yl)piperidin-3-yl]methanone is sourced from PubChem (CID 40921006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).