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

C25H29N7O2 — CID 166627836

IUPAC1-[4-[5-[4-amino-3-(1-benzofuran-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(CCCCCn2nc(-c3coc4ccccc34)c3c(N)ncnc32)CC1
InChIInChI=1S/C25H29N7O2/c1-2-21(33)31-14-12-30(13-15-31)10-6-3-7-11-32-25-22(24(26)27-17-28-25)23(29-32)19-16-34-20-9-5-4-8-18(19)20/h2,4-5,8-9,16-17H,1,3,6-7,10-15H2,(H2,26,27,28)
InChIKeyFMBMIFDHTVZWEK-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.32
Rot. Bonds8

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

1-[4-[5-[4-amino-3-(1-benzofuran-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 166627836) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 1-[4-[5-[4-amino-3-(1-benzofuran-3-yl)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-(1-benzofuran-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID166627836
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name1-[4-[5-[4-amino-3-(1-benzofuran-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(CCCCCn2nc(-c3coc4ccccc34)c3c(N)ncnc32)CC1
InChIInChI=1S/C25H29N7O2/c1-2-21(33)31-14-12-30(13-15-31)10-6-3-7-11-32-25-22(24(26)27-17-28-25)23(29-32)19-16-34-20-9-5-4-8-18(19)20/h2,4-5,8-9,16-17H,1,3,6-7,10-15H2,(H2,26,27,28)
InChIKeyFMBMIFDHTVZWEK-UHFFFAOYSA-N
XLogP3.32
TPSA106.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(1-benzofuran-3-yl)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-(1-benzofuran-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one (CID 166627836) is 1-[4-[5-[4-amino-3-(1-benzofuran-3-yl)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-(1-benzofuran-3-yl)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-(1-benzofuran-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(CCCCCn2nc(-c3coc4ccccc34)c3c(N)ncnc32)CC1.
What is the InChIKey of 1-[4-[5-[4-amino-3-(1-benzofuran-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is FMBMIFDHTVZWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-2-21(33)31-14-12-30(13-15-31)10-6-3-7-11-32-25-22(24(26)27-17-28-25)23(29-32)19-16-34-20-9-5-4-8-18(19)20/h2,4-5,8-9,16-17H,1,3,6-7,10-15H2,(H2,26,27,28).
What are the key properties of 1-[4-[5-[4-amino-3-(1-benzofuran-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[5-[4-amino-3-(1-benzofuran-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 459.55 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[4-amino-3-(1-benzofuran-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166627836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).