5-N-(4-aminocyclohexyl)-7-N-[(3-chlorophenyl)methyl]-3-iodo-6-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine

C20H24ClIN6 — CID 58694626

IUPAC5-N-(4-aminocyclohexyl)-7-N-[(3-chlorophenyl)methyl]-3-iodo-6-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCc1c(NC2CCC(N)CC2)nc2c(I)cnn2c1NCc1cccc(Cl)c1
InChIInChI=1S/C20H24ClIN6/c1-12-18(26-16-7-5-15(23)6-8-16)27-20-17(22)11-25-28(20)19(12)24-10-13-3-2-4-14(21)9-13/h2-4,9,11,15-16,24H,5-8,10,23H2,1H3,(H,26,27)
InChIKeyKRKZZFOOCNBRDW-UHFFFAOYSA-N
MW510.81 g/mol
LogP4.59
Rot. Bonds5

About 5-N-(4-aminocyclohexyl)-7-N-[(3-chlorophenyl)methyl]-3-iodo-6-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine

5-N-(4-aminocyclohexyl)-7-N-[(3-chlorophenyl)methyl]-3-iodo-6-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine (PubChem CID 58694626) has the molecular formula C20H24ClIN6 and a molecular weight of 510.81 g/mol. Its IUPAC name is 5-N-(4-aminocyclohexyl)-7-N-[(3-chlorophenyl)methyl]-3-iodo-6-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name5-N-(4-aminocyclohexyl)-7-N-[(3-chlorophenyl)methyl]-3-iodo-6-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine
PubChem CID58694626
Molecular FormulaC20H24ClIN6
Molecular Weight510.81 g/mol
Exact Mass510.08
IUPAC Name5-N-(4-aminocyclohexyl)-7-N-[(3-chlorophenyl)methyl]-3-iodo-6-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCc1c(NC2CCC(N)CC2)nc2c(I)cnn2c1NCc1cccc(Cl)c1
InChIInChI=1S/C20H24ClIN6/c1-12-18(26-16-7-5-15(23)6-8-16)27-20-17(22)11-25-28(20)19(12)24-10-13-3-2-4-14(21)9-13/h2-4,9,11,15-16,24H,5-8,10,23H2,1H3,(H,26,27)
InChIKeyKRKZZFOOCNBRDW-UHFFFAOYSA-N
XLogP4.59
TPSA80.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.81
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-N-(4-aminocyclohexyl)-7-N-[(3-chlorophenyl)methyl]-3-iodo-6-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The IUPAC name of 5-N-(4-aminocyclohexyl)-7-N-[(3-chlorophenyl)methyl]-3-iodo-6-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine (CID 58694626) is 5-N-(4-aminocyclohexyl)-7-N-[(3-chlorophenyl)methyl]-3-iodo-6-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine.
What is the SMILES notation for 5-N-(4-aminocyclohexyl)-7-N-[(3-chlorophenyl)methyl]-3-iodo-6-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The canonical SMILES for 5-N-(4-aminocyclohexyl)-7-N-[(3-chlorophenyl)methyl]-3-iodo-6-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine is Cc1c(NC2CCC(N)CC2)nc2c(I)cnn2c1NCc1cccc(Cl)c1.
What is the InChIKey of 5-N-(4-aminocyclohexyl)-7-N-[(3-chlorophenyl)methyl]-3-iodo-6-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The InChIKey is KRKZZFOOCNBRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClIN6/c1-12-18(26-16-7-5-15(23)6-8-16)27-20-17(22)11-25-28(20)19(12)24-10-13-3-2-4-14(21)9-13/h2-4,9,11,15-16,24H,5-8,10,23H2,1H3,(H,26,27).
What are the key properties of 5-N-(4-aminocyclohexyl)-7-N-[(3-chlorophenyl)methyl]-3-iodo-6-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
5-N-(4-aminocyclohexyl)-7-N-[(3-chlorophenyl)methyl]-3-iodo-6-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine has a molecular weight of 510.81 g/mol, XLogP of 4.59, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4-aminocyclohexyl)-7-N-[(3-chlorophenyl)methyl]-3-iodo-6-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine is sourced from PubChem (CID 58694626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).