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

C23H29N7O3 — CID 166632043

IUPAC1-[4-[3-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(CCCn2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C23H29N7O3/c1-4-19(31)29-10-8-28(9-11-29)6-5-7-30-23-20(22(24)25-15-26-23)21(27-30)16-12-17(32-2)14-18(13-16)33-3/h4,12-15H,1,5-11H2,2-3H3,(H2,24,25,26)
InChIKeyHHEGTWYVXJJAQX-UHFFFAOYSA-N
MW451.53 g/mol
LogP1.81
Rot. Bonds8

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

1-[4-[3-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 166632043) has the molecular formula C23H29N7O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is 1-[4-[3-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[3-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID166632043
Molecular FormulaC23H29N7O3
Molecular Weight451.53 g/mol
Exact Mass451.23
IUPAC Name1-[4-[3-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(CCCn2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C23H29N7O3/c1-4-19(31)29-10-8-28(9-11-29)6-5-7-30-23-20(22(24)25-15-26-23)21(27-30)16-12-17(32-2)14-18(13-16)33-3/h4,12-15H,1,5-11H2,2-3H3,(H2,24,25,26)
InChIKeyHHEGTWYVXJJAQX-UHFFFAOYSA-N
XLogP1.81
TPSA111.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[3-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]piperazin-1-yl]prop-2-en-1-one (CID 166632043) is 1-[4-[3-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[3-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[3-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(CCCn2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)CC1.
What is the InChIKey of 1-[4-[3-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is HHEGTWYVXJJAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O3/c1-4-19(31)29-10-8-28(9-11-29)6-5-7-30-23-20(22(24)25-15-26-23)21(27-30)16-12-17(32-2)14-18(13-16)33-3/h4,12-15H,1,5-11H2,2-3H3,(H2,24,25,26).
What are the key properties of 1-[4-[3-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[3-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 451.53 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166632043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).