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

C25H33N7O3 — CID 166630682

IUPAC1-[4-[5-[4-amino-3-(2,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(CCCCCn2nc(-c3cc(OC)ccc3OC)c3c(N)ncnc32)CC1
InChIInChI=1S/C25H33N7O3/c1-4-21(33)31-14-12-30(13-15-31)10-6-5-7-11-32-25-22(24(26)27-17-28-25)23(29-32)19-16-18(34-2)8-9-20(19)35-3/h4,8-9,16-17H,1,5-7,10-15H2,2-3H3,(H2,26,27,28)
InChIKeyDDTIUWSUHLYLSE-UHFFFAOYSA-N
MW479.59 g/mol
LogP2.59
Rot. Bonds10

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

1-[4-[5-[4-amino-3-(2,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 166630682) has the molecular formula C25H33N7O3 and a molecular weight of 479.59 g/mol. Its IUPAC name is 1-[4-[5-[4-amino-3-(2,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[5-[4-amino-3-(2,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID166630682
Molecular FormulaC25H33N7O3
Molecular Weight479.59 g/mol
Exact Mass479.26
IUPAC Name1-[4-[5-[4-amino-3-(2,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(CCCCCn2nc(-c3cc(OC)ccc3OC)c3c(N)ncnc32)CC1
InChIInChI=1S/C25H33N7O3/c1-4-21(33)31-14-12-30(13-15-31)10-6-5-7-11-32-25-22(24(26)27-17-28-25)23(29-32)19-16-18(34-2)8-9-20(19)35-3/h4,8-9,16-17H,1,5-7,10-15H2,2-3H3,(H2,26,27,28)
InChIKeyDDTIUWSUHLYLSE-UHFFFAOYSA-N
XLogP2.59
TPSA111.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 52.59
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[4-amino-3-(2,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[5-[4-amino-3-(2,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one (CID 166630682) is 1-[4-[5-[4-amino-3-(2,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[5-[4-amino-3-(2,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[5-[4-amino-3-(2,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(CCCCCn2nc(-c3cc(OC)ccc3OC)c3c(N)ncnc32)CC1.
What is the InChIKey of 1-[4-[5-[4-amino-3-(2,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is DDTIUWSUHLYLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O3/c1-4-21(33)31-14-12-30(13-15-31)10-6-5-7-11-32-25-22(24(26)27-17-28-25)23(29-32)19-16-18(34-2)8-9-20(19)35-3/h4,8-9,16-17H,1,5-7,10-15H2,2-3H3,(H2,26,27,28).
What are the key properties of 1-[4-[5-[4-amino-3-(2,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[5-[4-amino-3-(2,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 479.59 g/mol, XLogP of 2.59, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[4-amino-3-(2,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166630682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).