3-bromo-N-[4-(cyclohexylamino)sulfanylphenyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

C24H24BrN5S — CID 142876582

IUPAC3-bromo-N-[4-(cyclohexylamino)sulfanylphenyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESBrc1cnn2c(Nc3ccc(SNC4CCCCC4)cc3)cc(-c3ccccc3)nc12
InChIInChI=1S/C24H24BrN5S/c25-21-16-26-30-23(15-22(28-24(21)30)17-7-3-1-4-8-17)27-18-11-13-20(14-12-18)31-29-19-9-5-2-6-10-19/h1,3-4,7-8,11-16,19,27,29H,2,5-6,9-10H2
InChIKeySIBPGOZUIVQARL-UHFFFAOYSA-N
MW494.46 g/mol
LogP6.83
Rot. Bonds6

About 3-bromo-N-[4-(cyclohexylamino)sulfanylphenyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-N-[4-(cyclohexylamino)sulfanylphenyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 142876582) has the molecular formula C24H24BrN5S and a molecular weight of 494.46 g/mol. Its IUPAC name is 3-bromo-N-[4-(cyclohexylamino)sulfanylphenyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-N-[4-(cyclohexylamino)sulfanylphenyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID142876582
Molecular FormulaC24H24BrN5S
Molecular Weight494.46 g/mol
Exact Mass493.09
IUPAC Name3-bromo-N-[4-(cyclohexylamino)sulfanylphenyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESBrc1cnn2c(Nc3ccc(SNC4CCCCC4)cc3)cc(-c3ccccc3)nc12
InChIInChI=1S/C24H24BrN5S/c25-21-16-26-30-23(15-22(28-24(21)30)17-7-3-1-4-8-17)27-18-11-13-20(14-12-18)31-29-19-9-5-2-6-10-19/h1,3-4,7-8,11-16,19,27,29H,2,5-6,9-10H2
InChIKeySIBPGOZUIVQARL-UHFFFAOYSA-N
XLogP6.83
TPSA54.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.46
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-(4-methylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 118131950
N-[4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfanyl-N',N'-dimethylethane-1,2-diamine
CID 142876629
CID 89357786
CID 89357786
N-(2-aminoethyl)-4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide
CID 10480592
4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N'-methylbenzenesulfonohydrazide
CID 71192931
3-bromo-N-cyclopentyl-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 143441458
4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide;bis(4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-hydroxyethyl)benzenesulfonamide);4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-methylbenzenesulfonamide
CID 159067572
1-[3-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propyl]pyrrolidin-2-one
CID 91305302
3-bromo-7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine;3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 158192871
3-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-hydroxypropyl)benzenesulfinamide
CID 142876703
3-bromo-5-N-cyclohexyl-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 21067210
[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-cyclohexylmethanone
CID 136620106

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-(cyclohexylamino)sulfanylphenyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-N-[4-(cyclohexylamino)sulfanylphenyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine (CID 142876582) is 3-bromo-N-[4-(cyclohexylamino)sulfanylphenyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-N-[4-(cyclohexylamino)sulfanylphenyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-N-[4-(cyclohexylamino)sulfanylphenyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine is Brc1cnn2c(Nc3ccc(SNC4CCCCC4)cc3)cc(-c3ccccc3)nc12.
What is the InChIKey of 3-bromo-N-[4-(cyclohexylamino)sulfanylphenyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is SIBPGOZUIVQARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN5S/c25-21-16-26-30-23(15-22(28-24(21)30)17-7-3-1-4-8-17)27-18-11-13-20(14-12-18)31-29-19-9-5-2-6-10-19/h1,3-4,7-8,11-16,19,27,29H,2,5-6,9-10H2.
What are the key properties of 3-bromo-N-[4-(cyclohexylamino)sulfanylphenyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-N-[4-(cyclohexylamino)sulfanylphenyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 494.46 g/mol, XLogP of 6.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-(cyclohexylamino)sulfanylphenyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 142876582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).