3-bromo-N-[(2Z)-2-(methyliminomethyl)penta-2,4-dienyl]-5-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine;ethane

C25H33BrN8 — CID 143440606

IUPAC3-bromo-N-[(2Z)-2-(methyliminomethyl)penta-2,4-dienyl]-5-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine;ethane
SMILESC=C/C=C(\C=N\C)CNc1cc(N2CCN(c3ncccc3C)CC2)nc2c(Br)cnn12.CC
InChIInChI=1S/C23H27BrN8.C2H6/c1-4-6-18(14-25-3)15-27-20-13-21(29-23-19(24)16-28-32(20)23)30-9-11-31(12-10-30)22-17(2)7-5-8-26-22;1-2/h4-8,13-14,16,27H,1,9-12,15H2,2-3H3;1-2H3/b18-6+,25-14+;
InChIKeySDLKIVCPGWFQPI-RDQQUMROSA-N
MW525.50 g/mol
LogP4.77
Rot. Bonds7

About 3-bromo-N-[(2Z)-2-(methyliminomethyl)penta-2,4-dienyl]-5-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine;ethane

3-bromo-N-[(2Z)-2-(methyliminomethyl)penta-2,4-dienyl]-5-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine;ethane (PubChem CID 143440606) has the molecular formula C25H33BrN8 and a molecular weight of 525.50 g/mol. Its IUPAC name is 3-bromo-N-[(2Z)-2-(methyliminomethyl)penta-2,4-dienyl]-5-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine;ethane.

Molecular Properties

Compound Name3-bromo-N-[(2Z)-2-(methyliminomethyl)penta-2,4-dienyl]-5-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine;ethane
PubChem CID143440606
Molecular FormulaC25H33BrN8
Molecular Weight525.50 g/mol
Exact Mass524.20
IUPAC Name3-bromo-N-[(2Z)-2-(methyliminomethyl)penta-2,4-dienyl]-5-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine;ethane
SMILESC=C/C=C(\C=N\C)CNc1cc(N2CCN(c3ncccc3C)CC2)nc2c(Br)cnn12.CC
InChIInChI=1S/C23H27BrN8.C2H6/c1-4-6-18(14-25-3)15-27-20-13-21(29-23-19(24)16-28-32(20)23)30-9-11-31(12-10-30)22-17(2)7-5-8-26-22;1-2/h4-8,13-14,16,27H,1,9-12,15H2,2-3H3;1-2H3/b18-6+,25-14+;
InChIKeySDLKIVCPGWFQPI-RDQQUMROSA-N
XLogP4.77
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.50
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-bromo-N-[(2Z)-2-(methyliminomethyl)penta-2,4-dienyl]-5-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2Z)-2-(methyliminomethyl)penta-2,4-dienyl]-5-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine;ethane?
The IUPAC name of 3-bromo-N-[(2Z)-2-(methyliminomethyl)penta-2,4-dienyl]-5-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine;ethane (CID 143440606) is 3-bromo-N-[(2Z)-2-(methyliminomethyl)penta-2,4-dienyl]-5-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine;ethane.
What is the SMILES notation for 3-bromo-N-[(2Z)-2-(methyliminomethyl)penta-2,4-dienyl]-5-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine;ethane?
The canonical SMILES for 3-bromo-N-[(2Z)-2-(methyliminomethyl)penta-2,4-dienyl]-5-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine;ethane is C=C/C=C(\C=N\C)CNc1cc(N2CCN(c3ncccc3C)CC2)nc2c(Br)cnn12.CC.
What is the InChIKey of 3-bromo-N-[(2Z)-2-(methyliminomethyl)penta-2,4-dienyl]-5-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine;ethane?
The InChIKey is SDLKIVCPGWFQPI-RDQQUMROSA-N. The full InChI is InChI=1S/C23H27BrN8.C2H6/c1-4-6-18(14-25-3)15-27-20-13-21(29-23-19(24)16-28-32(20)23)30-9-11-31(12-10-30)22-17(2)7-5-8-26-22;1-2/h4-8,13-14,16,27H,1,9-12,15H2,2-3H3;1-2H3/b18-6+,25-14+;.
What are the key properties of 3-bromo-N-[(2Z)-2-(methyliminomethyl)penta-2,4-dienyl]-5-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine;ethane?
3-bromo-N-[(2Z)-2-(methyliminomethyl)penta-2,4-dienyl]-5-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine;ethane has a molecular weight of 525.50 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2Z)-2-(methyliminomethyl)penta-2,4-dienyl]-5-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine;ethane is sourced from PubChem (CID 143440606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).