6-benzyl-N-hexyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine

C27H32N4 — CID 4639358

IUPAC6-benzyl-N-hexyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCCCCCCNc1c(Cc2ccccc2)c(C)nc2c(-c3ccccc3)c(C)nn12
InChIInChI=1S/C27H32N4/c1-4-5-6-13-18-28-26-24(19-22-14-9-7-10-15-22)20(2)29-27-25(21(3)30-31(26)27)23-16-11-8-12-17-23/h7-12,14-17,28H,4-6,13,18-19H2,1-3H3
InChIKeyMNHCYQPDDIEUKV-UHFFFAOYSA-N
MW412.58 g/mol
LogP6.60
Rot. Bonds9

About 6-benzyl-N-hexyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine

6-benzyl-N-hexyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 4639358) has the molecular formula C27H32N4 and a molecular weight of 412.58 g/mol. Its IUPAC name is 6-benzyl-N-hexyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name6-benzyl-N-hexyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID4639358
Molecular FormulaC27H32N4
Molecular Weight412.58 g/mol
Exact Mass412.26
IUPAC Name6-benzyl-N-hexyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCCCCCCNc1c(Cc2ccccc2)c(C)nc2c(-c3ccccc3)c(C)nn12
InChIInChI=1S/C27H32N4/c1-4-5-6-13-18-28-26-24(19-22-14-9-7-10-15-22)20(2)29-27-25(21(3)30-31(26)27)23-16-11-8-12-17-23/h7-12,14-17,28H,4-6,13,18-19H2,1-3H3
InChIKeyMNHCYQPDDIEUKV-UHFFFAOYSA-N
XLogP6.60
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-benzyl-N-cyclopentyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 3830101
6-benzyl-2,5-dimethyl-3-phenyl-N-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 3747470
5-tert-butyl-2-methyl-N-pentyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 3321782
N-butyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 2044926
6-benzyl-7-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine
CID 7583080
6-benzyl-2,5-dimethyl-3-phenyl-7-prop-2-enylsulfanylpyrazolo[1,5-a]pyrimidine
CID 2023283
6-benzyl-5-methyl-N-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 6501344
2-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(4-hydroxyphenyl)acetamide
CID 3264033
6-benzyl-7-[(2,4-dichlorophenyl)methylsulfanyl]-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine
CID 3405171
2-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(4-nitrophenyl)acetamide
CID 3832879
2-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(3-chloro-4-methylphenyl)acetamide
CID 4585397
6-ethyl-2,5-dimethyl-3-phenyl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine
CID 2035725

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-N-hexyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 6-benzyl-N-hexyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine (CID 4639358) is 6-benzyl-N-hexyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 6-benzyl-N-hexyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 6-benzyl-N-hexyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine is CCCCCCNc1c(Cc2ccccc2)c(C)nc2c(-c3ccccc3)c(C)nn12.
What is the InChIKey of 6-benzyl-N-hexyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is MNHCYQPDDIEUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4/c1-4-5-6-13-18-28-26-24(19-22-14-9-7-10-15-22)20(2)29-27-25(21(3)30-31(26)27)23-16-11-8-12-17-23/h7-12,14-17,28H,4-6,13,18-19H2,1-3H3.
What are the key properties of 6-benzyl-N-hexyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine?
6-benzyl-N-hexyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 412.58 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-N-hexyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 4639358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).