N-[4-[4-amino-1-[5-(4-prop-2-enoylpiperazin-1-yl)pentyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide

C25H32N8O2 — CID 166629438

IUPACN-[4-[4-amino-1-[5-(4-prop-2-enoylpiperazin-1-yl)pentyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide
SMILESC=CC(=O)N1CCN(CCCCCn2nc(-c3ccc(NC(C)=O)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C25H32N8O2/c1-3-21(35)32-15-13-31(14-16-32)11-5-4-6-12-33-25-22(24(26)27-17-28-25)23(30-33)19-7-9-20(10-8-19)29-18(2)34/h3,7-10,17H,1,4-6,11-16H2,2H3,(H,29,34)(H2,26,27,28)
InChIKeyWADZNTABOSPWAL-UHFFFAOYSA-N
MW476.59 g/mol
LogP2.53
Rot. Bonds9

About N-[4-[4-amino-1-[5-(4-prop-2-enoylpiperazin-1-yl)pentyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide

N-[4-[4-amino-1-[5-(4-prop-2-enoylpiperazin-1-yl)pentyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide (PubChem CID 166629438) has the molecular formula C25H32N8O2 and a molecular weight of 476.59 g/mol. Its IUPAC name is N-[4-[4-amino-1-[5-(4-prop-2-enoylpiperazin-1-yl)pentyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-amino-1-[5-(4-prop-2-enoylpiperazin-1-yl)pentyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide
PubChem CID166629438
Molecular FormulaC25H32N8O2
Molecular Weight476.59 g/mol
Exact Mass476.26
IUPAC NameN-[4-[4-amino-1-[5-(4-prop-2-enoylpiperazin-1-yl)pentyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide
SMILESC=CC(=O)N1CCN(CCCCCn2nc(-c3ccc(NC(C)=O)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C25H32N8O2/c1-3-21(35)32-15-13-31(14-16-32)11-5-4-6-12-33-25-22(24(26)27-17-28-25)23(30-33)19-7-9-20(10-8-19)29-18(2)34/h3,7-10,17H,1,4-6,11-16H2,2H3,(H,29,34)(H2,26,27,28)
InChIKeyWADZNTABOSPWAL-UHFFFAOYSA-N
XLogP2.53
TPSA122.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 52.53
H-Bond Donors ≤ 52
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 N-[4-[4-amino-1-[5-(4-prop-2-enoylpiperazin-1-yl)pentyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[4-amino-1-[5-(4-prop-2-enoylpiperazin-1-yl)pentyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide (CID 166629438) is N-[4-[4-amino-1-[5-(4-prop-2-enoylpiperazin-1-yl)pentyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-amino-1-[5-(4-prop-2-enoylpiperazin-1-yl)pentyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-amino-1-[5-(4-prop-2-enoylpiperazin-1-yl)pentyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide is C=CC(=O)N1CCN(CCCCCn2nc(-c3ccc(NC(C)=O)cc3)c3c(N)ncnc32)CC1.
What is the InChIKey of N-[4-[4-amino-1-[5-(4-prop-2-enoylpiperazin-1-yl)pentyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide?
The InChIKey is WADZNTABOSPWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O2/c1-3-21(35)32-15-13-31(14-16-32)11-5-4-6-12-33-25-22(24(26)27-17-28-25)23(30-33)19-7-9-20(10-8-19)29-18(2)34/h3,7-10,17H,1,4-6,11-16H2,2H3,(H,29,34)(H2,26,27,28).
What are the key properties of N-[4-[4-amino-1-[5-(4-prop-2-enoylpiperazin-1-yl)pentyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide?
N-[4-[4-amino-1-[5-(4-prop-2-enoylpiperazin-1-yl)pentyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide has a molecular weight of 476.59 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-1-[5-(4-prop-2-enoylpiperazin-1-yl)pentyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide is sourced from PubChem (CID 166629438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).