2-[2-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethyl]guanidine;hydrochloride

C15H17Cl3N8O — CID 154606717

IUPAC2-[2-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethyl]guanidine;hydrochloride
SMILESCl.NC(N)=NCCn1ncc2nc(NCc3ccc(Cl)c(Cl)c3)[nH]c(=O)c21
InChIInChI=1S/C15H16Cl2N8O.ClH/c16-9-2-1-8(5-10(9)17)6-21-15-23-11-7-22-25(4-3-20-14(18)19)12(11)13(26)24-15;/h1-2,5,7H,3-4,6H2,(H4,18,19,20)(H2,21,23,24,26);1H
InChIKeySETIFOOBUYCFIK-UHFFFAOYSA-N
MW431.72 g/mol
LogP1.73
Rot. Bonds6

About 2-[2-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethyl]guanidine;hydrochloride

2-[2-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethyl]guanidine;hydrochloride (PubChem CID 154606717) has the molecular formula C15H17Cl3N8O and a molecular weight of 431.72 g/mol. Its IUPAC name is 2-[2-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethyl]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[2-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethyl]guanidine;hydrochloride
PubChem CID154606717
Molecular FormulaC15H17Cl3N8O
Molecular Weight431.72 g/mol
Exact Mass430.06
IUPAC Name2-[2-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethyl]guanidine;hydrochloride
SMILESCl.NC(N)=NCCn1ncc2nc(NCc3ccc(Cl)c(Cl)c3)[nH]c(=O)c21
InChIInChI=1S/C15H16Cl2N8O.ClH/c16-9-2-1-8(5-10(9)17)6-21-15-23-11-7-22-25(4-3-20-14(18)19)12(11)13(26)24-15;/h1-2,5,7H,3-4,6H2,(H4,18,19,20)(H2,21,23,24,26);1H
InChIKeySETIFOOBUYCFIK-UHFFFAOYSA-N
XLogP1.73
TPSA140.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.72
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethyl]guanidine;hydrochloride?
The IUPAC name of 2-[2-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethyl]guanidine;hydrochloride (CID 154606717) is 2-[2-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethyl]guanidine;hydrochloride.
What is the SMILES notation for 2-[2-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethyl]guanidine;hydrochloride?
The canonical SMILES for 2-[2-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethyl]guanidine;hydrochloride is Cl.NC(N)=NCCn1ncc2nc(NCc3ccc(Cl)c(Cl)c3)[nH]c(=O)c21.
What is the InChIKey of 2-[2-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethyl]guanidine;hydrochloride?
The InChIKey is SETIFOOBUYCFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N8O.ClH/c16-9-2-1-8(5-10(9)17)6-21-15-23-11-7-22-25(4-3-20-14(18)19)12(11)13(26)24-15;/h1-2,5,7H,3-4,6H2,(H4,18,19,20)(H2,21,23,24,26);1H.
What are the key properties of 2-[2-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethyl]guanidine;hydrochloride?
2-[2-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethyl]guanidine;hydrochloride has a molecular weight of 431.72 g/mol, XLogP of 1.73, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethyl]guanidine;hydrochloride is sourced from PubChem (CID 154606717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).