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

C26H35N7O4 — CID 166628905

IUPAC1-[4-[5-[4-amino-3-(3,4,5-trimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(CCCCCn2nc(-c3cc(OC)c(OC)c(OC)c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C26H35N7O4/c1-5-21(34)32-13-11-31(12-14-32)9-7-6-8-10-33-26-22(25(27)28-17-29-26)23(30-33)18-15-19(35-2)24(37-4)20(16-18)36-3/h5,15-17H,1,6-14H2,2-4H3,(H2,27,28,29)
InChIKeyDIXPDBVWKBKXJG-UHFFFAOYSA-N
MW509.61 g/mol
LogP2.60
Rot. Bonds11

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

1-[4-[5-[4-amino-3-(3,4,5-trimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 166628905) has the molecular formula C26H35N7O4 and a molecular weight of 509.61 g/mol. Its IUPAC name is 1-[4-[5-[4-amino-3-(3,4,5-trimethoxyphenyl)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-(3,4,5-trimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID166628905
Molecular FormulaC26H35N7O4
Molecular Weight509.61 g/mol
Exact Mass509.28
IUPAC Name1-[4-[5-[4-amino-3-(3,4,5-trimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(CCCCCn2nc(-c3cc(OC)c(OC)c(OC)c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C26H35N7O4/c1-5-21(34)32-13-11-31(12-14-32)9-7-6-8-10-33-26-22(25(27)28-17-29-26)23(30-33)18-15-19(35-2)24(37-4)20(16-18)36-3/h5,15-17H,1,6-14H2,2-4H3,(H2,27,28,29)
InChIKeyDIXPDBVWKBKXJG-UHFFFAOYSA-N
XLogP2.60
TPSA120.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(3,4,5-trimethoxyphenyl)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-(3,4,5-trimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one (CID 166628905) is 1-[4-[5-[4-amino-3-(3,4,5-trimethoxyphenyl)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-(3,4,5-trimethoxyphenyl)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-(3,4,5-trimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(CCCCCn2nc(-c3cc(OC)c(OC)c(OC)c3)c3c(N)ncnc32)CC1.
What is the InChIKey of 1-[4-[5-[4-amino-3-(3,4,5-trimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is DIXPDBVWKBKXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O4/c1-5-21(34)32-13-11-31(12-14-32)9-7-6-8-10-33-26-22(25(27)28-17-29-26)23(30-33)18-15-19(35-2)24(37-4)20(16-18)36-3/h5,15-17H,1,6-14H2,2-4H3,(H2,27,28,29).
What are the key properties of 1-[4-[5-[4-amino-3-(3,4,5-trimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[5-[4-amino-3-(3,4,5-trimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 509.61 g/mol, XLogP of 2.60, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[4-amino-3-(3,4,5-trimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166628905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).