N-[2-(3-chlorophenyl)ethyl]-1-methyl-5-[(E)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]-3-propylpyrazolo[4,5-d]pyrimidin-7-amine

C24H25ClN6O — CID 156634793

IUPACN-[2-(3-chlorophenyl)ethyl]-1-methyl-5-[(E)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]-3-propylpyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCCc1nn(C)c2c(NCCc3cccc(Cl)c3)nc(/C=C/c3ccc[n+]([O-])c3)nc12
InChIInChI=1S/C24H25ClN6O/c1-3-6-20-22-23(30(2)29-20)24(26-13-12-17-7-4-9-19(25)15-17)28-21(27-22)11-10-18-8-5-14-31(32)16-18/h4-5,7-11,14-16H,3,6,12-13H2,1-2H3,(H,26,27,28)/b11-10+
InChIKeyDNGDJKJEDYJBLT-ZHACJKMWSA-N
MW448.96 g/mol
LogP4.43
Rot. Bonds8

About N-[2-(3-chlorophenyl)ethyl]-1-methyl-5-[(E)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]-3-propylpyrazolo[4,5-d]pyrimidin-7-amine

N-[2-(3-chlorophenyl)ethyl]-1-methyl-5-[(E)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]-3-propylpyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 156634793) has the molecular formula C24H25ClN6O and a molecular weight of 448.96 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)ethyl]-1-methyl-5-[(E)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]-3-propylpyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)ethyl]-1-methyl-5-[(E)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]-3-propylpyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID156634793
Molecular FormulaC24H25ClN6O
Molecular Weight448.96 g/mol
Exact Mass448.18
IUPAC NameN-[2-(3-chlorophenyl)ethyl]-1-methyl-5-[(E)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]-3-propylpyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCCc1nn(C)c2c(NCCc3cccc(Cl)c3)nc(/C=C/c3ccc[n+]([O-])c3)nc12
InChIInChI=1S/C24H25ClN6O/c1-3-6-20-22-23(30(2)29-20)24(26-13-12-17-7-4-9-19(25)15-17)28-21(27-22)11-10-18-8-5-14-31(32)16-18/h4-5,7-11,14-16H,3,6,12-13H2,1-2H3,(H,26,27,28)/b11-10+
InChIKeyDNGDJKJEDYJBLT-ZHACJKMWSA-N
XLogP4.43
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.96
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 118981804
CID 118981804
CID 71454279
CID 71454279
CID 6539378
CID 6539378
CID 6419807
CID 6419807
CID 21066087
CID 21066087
CID 5330391
CID 5330391
CID 5330392
CID 5330392
CID 6539424
CID 6539424
CID 71295299
CID 71295299
CID 71525988
CID 71525988
CID 73777037
CID 73777037
CID 132166808
CID 132166808

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)ethyl]-1-methyl-5-[(E)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]-3-propylpyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of N-[2-(3-chlorophenyl)ethyl]-1-methyl-5-[(E)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]-3-propylpyrazolo[4,5-d]pyrimidin-7-amine (CID 156634793) is N-[2-(3-chlorophenyl)ethyl]-1-methyl-5-[(E)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]-3-propylpyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for N-[2-(3-chlorophenyl)ethyl]-1-methyl-5-[(E)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]-3-propylpyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for N-[2-(3-chlorophenyl)ethyl]-1-methyl-5-[(E)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]-3-propylpyrazolo[4,5-d]pyrimidin-7-amine is CCCc1nn(C)c2c(NCCc3cccc(Cl)c3)nc(/C=C/c3ccc[n+]([O-])c3)nc12.
What is the InChIKey of N-[2-(3-chlorophenyl)ethyl]-1-methyl-5-[(E)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]-3-propylpyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is DNGDJKJEDYJBLT-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H25ClN6O/c1-3-6-20-22-23(30(2)29-20)24(26-13-12-17-7-4-9-19(25)15-17)28-21(27-22)11-10-18-8-5-14-31(32)16-18/h4-5,7-11,14-16H,3,6,12-13H2,1-2H3,(H,26,27,28)/b11-10+.
What are the key properties of N-[2-(3-chlorophenyl)ethyl]-1-methyl-5-[(E)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]-3-propylpyrazolo[4,5-d]pyrimidin-7-amine?
N-[2-(3-chlorophenyl)ethyl]-1-methyl-5-[(E)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]-3-propylpyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 448.96 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)ethyl]-1-methyl-5-[(E)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]-3-propylpyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 156634793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).