(E)-1-[4-[5-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]but-2-en-1-one

C26H35N7O3 — CID 166635296

IUPAC(E)-1-[4-[5-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CCN(CCCCCn2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C26H35N7O3/c1-4-8-22(34)32-13-11-31(12-14-32)9-6-5-7-10-33-26-23(25(27)28-18-29-26)24(30-33)19-15-20(35-2)17-21(16-19)36-3/h4,8,15-18H,5-7,9-14H2,1-3H3,(H2,27,28,29)/b8-4+
InChIKeyDKIQJCCUKVKITR-XBXARRHUSA-N
MW493.61 g/mol
LogP2.98
Rot. Bonds10

About (E)-1-[4-[5-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]but-2-en-1-one

(E)-1-[4-[5-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]but-2-en-1-one (PubChem CID 166635296) has the molecular formula C26H35N7O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is (E)-1-[4-[5-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[5-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]but-2-en-1-one
PubChem CID166635296
Molecular FormulaC26H35N7O3
Molecular Weight493.61 g/mol
Exact Mass493.28
IUPAC Name(E)-1-[4-[5-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CCN(CCCCCn2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C26H35N7O3/c1-4-8-22(34)32-13-11-31(12-14-32)9-6-5-7-10-33-26-23(25(27)28-18-29-26)24(30-33)19-15-20(35-2)17-21(16-19)36-3/h4,8,15-18H,5-7,9-14H2,1-3H3,(H2,27,28,29)/b8-4+
InChIKeyDKIQJCCUKVKITR-XBXARRHUSA-N
XLogP2.98
TPSA111.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[4-[5-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[5-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[4-[5-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]but-2-en-1-one (CID 166635296) is (E)-1-[4-[5-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[5-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[4-[5-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]but-2-en-1-one is C/C=C/C(=O)N1CCN(CCCCCn2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)CC1.
What is the InChIKey of (E)-1-[4-[5-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]but-2-en-1-one?
The InChIKey is DKIQJCCUKVKITR-XBXARRHUSA-N. The full InChI is InChI=1S/C26H35N7O3/c1-4-8-22(34)32-13-11-31(12-14-32)9-6-5-7-10-33-26-23(25(27)28-18-29-26)24(30-33)19-15-20(35-2)17-21(16-19)36-3/h4,8,15-18H,5-7,9-14H2,1-3H3,(H2,27,28,29)/b8-4+.
What are the key properties of (E)-1-[4-[5-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]but-2-en-1-one?
(E)-1-[4-[5-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]but-2-en-1-one has a molecular weight of 493.61 g/mol, XLogP of 2.98, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[5-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 166635296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).