[4-[2-amino-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-6-yl]piperazin-1-yl]-phenylmethanone

C25H35N9O — CID 150852940

IUPAC[4-[2-amino-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-6-yl]piperazin-1-yl]-phenylmethanone
SMILESCCN1CCN(CCCn2cnc3c(N4CCN(C(=O)c5ccccc5)CC4)nc(N)nc32)CC1
InChIInChI=1S/C25H35N9O/c1-2-30-11-13-31(14-12-30)9-6-10-34-19-27-21-22(28-25(26)29-23(21)34)32-15-17-33(18-16-32)24(35)20-7-4-3-5-8-20/h3-5,7-8,19H,2,6,9-18H2,1H3,(H2,26,28,29)
InChIKeyKQKDPFXCUASUHG-UHFFFAOYSA-N
MW477.62 g/mol
LogP1.40
Rot. Bonds7

About [4-[2-amino-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-6-yl]piperazin-1-yl]-phenylmethanone

[4-[2-amino-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-6-yl]piperazin-1-yl]-phenylmethanone (PubChem CID 150852940) has the molecular formula C25H35N9O and a molecular weight of 477.62 g/mol. Its IUPAC name is [4-[2-amino-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-6-yl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[2-amino-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-6-yl]piperazin-1-yl]-phenylmethanone
PubChem CID150852940
Molecular FormulaC25H35N9O
Molecular Weight477.62 g/mol
Exact Mass477.30
IUPAC Name[4-[2-amino-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-6-yl]piperazin-1-yl]-phenylmethanone
SMILESCCN1CCN(CCCn2cnc3c(N4CCN(C(=O)c5ccccc5)CC4)nc(N)nc32)CC1
InChIInChI=1S/C25H35N9O/c1-2-30-11-13-31(14-12-30)9-6-10-34-19-27-21-22(28-25(26)29-23(21)34)32-15-17-33(18-16-32)24(35)20-7-4-3-5-8-20/h3-5,7-8,19H,2,6,9-18H2,1H3,(H2,26,28,29)
InChIKeyKQKDPFXCUASUHG-UHFFFAOYSA-N
XLogP1.40
TPSA99.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.62
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-6-yl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[2-amino-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-6-yl]piperazin-1-yl]-phenylmethanone (CID 150852940) is [4-[2-amino-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-6-yl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[2-amino-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-6-yl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[2-amino-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-6-yl]piperazin-1-yl]-phenylmethanone is CCN1CCN(CCCn2cnc3c(N4CCN(C(=O)c5ccccc5)CC4)nc(N)nc32)CC1.
What is the InChIKey of [4-[2-amino-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-6-yl]piperazin-1-yl]-phenylmethanone?
The InChIKey is KQKDPFXCUASUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N9O/c1-2-30-11-13-31(14-12-30)9-6-10-34-19-27-21-22(28-25(26)29-23(21)34)32-15-17-33(18-16-32)24(35)20-7-4-3-5-8-20/h3-5,7-8,19H,2,6,9-18H2,1H3,(H2,26,28,29).
What are the key properties of [4-[2-amino-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-6-yl]piperazin-1-yl]-phenylmethanone?
[4-[2-amino-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-6-yl]piperazin-1-yl]-phenylmethanone has a molecular weight of 477.62 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-6-yl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 150852940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).