[4-(2-amino-7H-purin-6-yl)piperazin-1-yl]-phenylmethanone

C16H17N7O — CID 39046359

IUPAC[4-(2-amino-7H-purin-6-yl)piperazin-1-yl]-phenylmethanone
SMILESNc1nc(N2CCN(C(=O)c3ccccc3)CC2)c2[nH]cnc2n1
InChIInChI=1S/C16H17N7O/c17-16-20-13-12(18-10-19-13)14(21-16)22-6-8-23(9-7-22)15(24)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H3,17,18,19,20,21)
InChIKeyHMVVGJJYIFDVMQ-UHFFFAOYSA-N
MW323.36 g/mol
LogP0.90
Rot. Bonds2

About [4-(2-amino-7H-purin-6-yl)piperazin-1-yl]-phenylmethanone

[4-(2-amino-7H-purin-6-yl)piperazin-1-yl]-phenylmethanone (PubChem CID 39046359) has the molecular formula C16H17N7O and a molecular weight of 323.36 g/mol. Its IUPAC name is [4-(2-amino-7H-purin-6-yl)piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(2-amino-7H-purin-6-yl)piperazin-1-yl]-phenylmethanone
PubChem CID39046359
Molecular FormulaC16H17N7O
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name[4-(2-amino-7H-purin-6-yl)piperazin-1-yl]-phenylmethanone
SMILESNc1nc(N2CCN(C(=O)c3ccccc3)CC2)c2[nH]cnc2n1
InChIInChI=1S/C16H17N7O/c17-16-20-13-12(18-10-19-13)14(21-16)22-6-8-23(9-7-22)15(24)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H3,17,18,19,20,21)
InChIKeyHMVVGJJYIFDVMQ-UHFFFAOYSA-N
XLogP0.90
TPSA104.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(2-amino-7H-purin-6-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 166212074
4-(2-amino-7H-purin-6-yl)piperazine-2,6-dione
CID 114785546
1-(2-amino-7H-purin-6-yl)piperidine-3-carboxamide
CID 115669348
1-benzofuran-2-yl-[4-(7H-purin-6-yl)piperazin-1-yl]methanone
CID 42535118
[4-(6-amino-3-pyridinyl)piperazin-1-yl]-phenylmethanone
CID 43461867
[4-(2-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]-phenylmethanone
CID 31537716
1-(2-amino-7H-purin-6-yl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
CID 70763853
N-[1-(2-amino-7H-purin-6-yl)piperidin-4-yl]methanesulfonamide
CID 72881722
1-(2-amino-7H-purin-6-yl)-3-methylpiperidin-4-ol
CID 114749498
phenyl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
CID 39998474
[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 51087667
(3R,4R)-1-(2-amino-7H-purin-6-yl)-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol
CID 155909247

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-7H-purin-6-yl)piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-(2-amino-7H-purin-6-yl)piperazin-1-yl]-phenylmethanone (CID 39046359) is [4-(2-amino-7H-purin-6-yl)piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(2-amino-7H-purin-6-yl)piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-(2-amino-7H-purin-6-yl)piperazin-1-yl]-phenylmethanone is Nc1nc(N2CCN(C(=O)c3ccccc3)CC2)c2[nH]cnc2n1.
What is the InChIKey of [4-(2-amino-7H-purin-6-yl)piperazin-1-yl]-phenylmethanone?
The InChIKey is HMVVGJJYIFDVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O/c17-16-20-13-12(18-10-19-13)14(21-16)22-6-8-23(9-7-22)15(24)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H3,17,18,19,20,21).
What are the key properties of [4-(2-amino-7H-purin-6-yl)piperazin-1-yl]-phenylmethanone?
[4-(2-amino-7H-purin-6-yl)piperazin-1-yl]-phenylmethanone has a molecular weight of 323.36 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-7H-purin-6-yl)piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 39046359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).