3-N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]butane-1,3-diamine

C31H29Br2Cl2N9 — CID 21068390

IUPAC3-N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]butane-1,3-diamine
SMILESCC(CCNCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)Nc1cc(-c2ccccc2Cl)nc2c(Br)cnn12
InChIInChI=1S/C31H29Br2Cl2N9/c1-19(40-29-16-27(21-8-3-5-10-25(21)35)42-31-23(33)18-39-44(29)31)11-14-36-12-6-13-37-28-15-26(20-7-2-4-9-24(20)34)41-30-22(32)17-38-43(28)30/h2-5,7-10,15-19,36-37,40H,6,11-14H2,1H3
InChIKeyQEGFHVBSJHLHLO-UHFFFAOYSA-N
MW758.35 g/mol
LogP8.22
Rot. Bonds12

About 3-N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]butane-1,3-diamine

3-N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]butane-1,3-diamine (PubChem CID 21068390) has the molecular formula C31H29Br2Cl2N9 and a molecular weight of 758.35 g/mol. Its IUPAC name is 3-N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]butane-1,3-diamine.

Molecular Properties

Compound Name3-N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]butane-1,3-diamine
PubChem CID21068390
Molecular FormulaC31H29Br2Cl2N9
Molecular Weight758.35 g/mol
Exact Mass755.03
IUPAC Name3-N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]butane-1,3-diamine
SMILESCC(CCNCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)Nc1cc(-c2ccccc2Cl)nc2c(Br)cnn12
InChIInChI=1S/C31H29Br2Cl2N9/c1-19(40-29-16-27(21-8-3-5-10-25(21)35)42-31-23(33)18-39-44(29)31)11-14-36-12-6-13-37-28-15-26(20-7-2-4-9-24(20)34)41-30-22(32)17-38-43(28)30/h2-5,7-10,15-19,36-37,40H,6,11-14H2,1H3
InChIKeyQEGFHVBSJHLHLO-UHFFFAOYSA-N
XLogP8.22
TPSA96.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.35
LogP ≤ 58.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]butane-1,3-diamine with MolForge

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Related Compounds

3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 10249180
3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo(1,5-a)pyrimidin-7-amine
CID 10339710
5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo(1,5-a)pyrimidin-7-amine
CID 21066087
6-N-[(4-chlorophenyl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 168268921
3-(4-chlorophenyl)-2,5-dimethyl-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 3266722
3-(1-(2,6-dichloro-3-fluorophenyl)ethyl)-2-methyl-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (6)
CID 118988689
6-N-[(2-chlorophenyl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 168269148
3-(4-chlorophenyl)-5-methyl-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 1835852
3-(2-chlorophenyl)-2,5-dimethyl-N-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 16449863
N'-[5-tert-Butyl-3-(4-chloro-phenyl)-pyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethyl-propane-1,3-diamine
CID 2035190
3-(4-chlorophenyl)-N-[3-(1H-imidazol-1-yl)propyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
CID 4886402
3-bromo-5-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 9909749

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]butane-1,3-diamine?
The IUPAC name of 3-N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]butane-1,3-diamine (CID 21068390) is 3-N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]butane-1,3-diamine.
What is the SMILES notation for 3-N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]butane-1,3-diamine?
The canonical SMILES for 3-N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]butane-1,3-diamine is CC(CCNCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)Nc1cc(-c2ccccc2Cl)nc2c(Br)cnn12.
What is the InChIKey of 3-N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]butane-1,3-diamine?
The InChIKey is QEGFHVBSJHLHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Br2Cl2N9/c1-19(40-29-16-27(21-8-3-5-10-25(21)35)42-31-23(33)18-39-44(29)31)11-14-36-12-6-13-37-28-15-26(20-7-2-4-9-24(20)34)41-30-22(32)17-38-43(28)30/h2-5,7-10,15-19,36-37,40H,6,11-14H2,1H3.
What are the key properties of 3-N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]butane-1,3-diamine?
3-N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]butane-1,3-diamine has a molecular weight of 758.35 g/mol, XLogP of 8.22, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]butane-1,3-diamine is sourced from PubChem (CID 21068390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).