5-N-(6-aminohexyl)-7-N-[(2-fluorophenyl)methyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine

C22H31FN6 — CID 59534272

IUPAC5-N-(6-aminohexyl)-7-N-[(2-fluorophenyl)methyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCC(C)c1cnn2c(NCc3ccccc3F)cc(NCCCCCCN)nc12
InChIInChI=1S/C22H31FN6/c1-16(2)18-15-27-29-21(26-14-17-9-5-6-10-19(17)23)13-20(28-22(18)29)25-12-8-4-3-7-11-24/h5-6,9-10,13,15-16,26H,3-4,7-8,11-12,14,24H2,1-2H3,(H,25,28)
InChIKeyDMPMAUSQDWOMRL-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.53
Rot. Bonds11

About 5-N-(6-aminohexyl)-7-N-[(2-fluorophenyl)methyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine

5-N-(6-aminohexyl)-7-N-[(2-fluorophenyl)methyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine (PubChem CID 59534272) has the molecular formula C22H31FN6 and a molecular weight of 398.53 g/mol. Its IUPAC name is 5-N-(6-aminohexyl)-7-N-[(2-fluorophenyl)methyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name5-N-(6-aminohexyl)-7-N-[(2-fluorophenyl)methyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine
PubChem CID59534272
Molecular FormulaC22H31FN6
Molecular Weight398.53 g/mol
Exact Mass398.26
IUPAC Name5-N-(6-aminohexyl)-7-N-[(2-fluorophenyl)methyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCC(C)c1cnn2c(NCc3ccccc3F)cc(NCCCCCCN)nc12
InChIInChI=1S/C22H31FN6/c1-16(2)18-15-27-29-21(26-14-17-9-5-6-10-19(17)23)13-20(28-22(18)29)25-12-8-4-3-7-11-24/h5-6,9-10,13,15-16,26H,3-4,7-8,11-12,14,24H2,1-2H3,(H,25,28)
InChIKeyDMPMAUSQDWOMRL-UHFFFAOYSA-N
XLogP4.53
TPSA80.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-N-(6-aminohexyl)-7-N-[(2-fluorophenyl)methyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The IUPAC name of 5-N-(6-aminohexyl)-7-N-[(2-fluorophenyl)methyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine (CID 59534272) is 5-N-(6-aminohexyl)-7-N-[(2-fluorophenyl)methyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine.
What is the SMILES notation for 5-N-(6-aminohexyl)-7-N-[(2-fluorophenyl)methyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The canonical SMILES for 5-N-(6-aminohexyl)-7-N-[(2-fluorophenyl)methyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine is CC(C)c1cnn2c(NCc3ccccc3F)cc(NCCCCCCN)nc12.
What is the InChIKey of 5-N-(6-aminohexyl)-7-N-[(2-fluorophenyl)methyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The InChIKey is DMPMAUSQDWOMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN6/c1-16(2)18-15-27-29-21(26-14-17-9-5-6-10-19(17)23)13-20(28-22(18)29)25-12-8-4-3-7-11-24/h5-6,9-10,13,15-16,26H,3-4,7-8,11-12,14,24H2,1-2H3,(H,25,28).
What are the key properties of 5-N-(6-aminohexyl)-7-N-[(2-fluorophenyl)methyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
5-N-(6-aminohexyl)-7-N-[(2-fluorophenyl)methyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine has a molecular weight of 398.53 g/mol, XLogP of 4.53, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(6-aminohexyl)-7-N-[(2-fluorophenyl)methyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine is sourced from PubChem (CID 59534272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).