5-[(3,4-dichlorophenyl)methylamino]-1-[2-(iodoamino)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one

C14H13Cl2IN6O — CID 155014392

IUPAC5-[(3,4-dichlorophenyl)methylamino]-1-[2-(iodoamino)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2cnn(CCNI)c12
InChIInChI=1S/C14H13Cl2IN6O/c15-9-2-1-8(5-10(9)16)6-18-14-21-11-7-20-23(4-3-19-17)12(11)13(24)22-14/h1-2,5,7,19H,3-4,6H2,(H2,18,21,22,24)
InChIKeyQZRUVAJABWGPEJ-UHFFFAOYSA-N
MW479.11 g/mol
LogP2.98
Rot. Bonds6

About 5-[(3,4-dichlorophenyl)methylamino]-1-[2-(iodoamino)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one

5-[(3,4-dichlorophenyl)methylamino]-1-[2-(iodoamino)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 155014392) has the molecular formula C14H13Cl2IN6O and a molecular weight of 479.11 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methylamino]-1-[2-(iodoamino)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)methylamino]-1-[2-(iodoamino)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID155014392
Molecular FormulaC14H13Cl2IN6O
Molecular Weight479.11 g/mol
Exact Mass477.96
IUPAC Name5-[(3,4-dichlorophenyl)methylamino]-1-[2-(iodoamino)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2cnn(CCNI)c12
InChIInChI=1S/C14H13Cl2IN6O/c15-9-2-1-8(5-10(9)16)6-18-14-21-11-7-20-23(4-3-19-17)12(11)13(24)22-14/h1-2,5,7,19H,3-4,6H2,(H2,18,21,22,24)
InChIKeyQZRUVAJABWGPEJ-UHFFFAOYSA-N
XLogP2.98
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.11
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethyl]guanidine;hydrochloride
CID 154606717
1-benzyl-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 154606667
5-[(3,4-dichlorophenyl)methylamino]-1-(2-piperazin-1-ylethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 154606905
5-[(3,4-dichlorophenyl)methylamino]-1-(2-pyridin-3-ylethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 154606890
1-[2-(2-aminoethoxy)ethyl]-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride
CID 154606593
3-chloro-N-[2-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethyl]-6-oxo-1H-pyridazine-5-carboxamide
CID 151335592
methyl 2-[2-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethoxy]acetate
CID 154606635
5-[(3,4-dichlorophenyl)methylamino]-1-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride
CID 158576439
5-[(3,4-dichlorophenyl)methylamino]-1-[2-(2-methylsulfonylethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 154606873
5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-dihydroxypropan-2-yl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 150408456
5-[(3,4-dichlorophenyl)methylamino]-1-propan-2-yl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 151925371
5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-oxazol-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 151126599

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-[2-(iodoamino)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-[2-(iodoamino)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 155014392) is 5-[(3,4-dichlorophenyl)methylamino]-1-[2-(iodoamino)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)methylamino]-1-[2-(iodoamino)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[(3,4-dichlorophenyl)methylamino]-1-[2-(iodoamino)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one is O=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2cnn(CCNI)c12.
What is the InChIKey of 5-[(3,4-dichlorophenyl)methylamino]-1-[2-(iodoamino)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is QZRUVAJABWGPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2IN6O/c15-9-2-1-8(5-10(9)16)6-18-14-21-11-7-20-23(4-3-19-17)12(11)13(24)22-14/h1-2,5,7,19H,3-4,6H2,(H2,18,21,22,24).
What are the key properties of 5-[(3,4-dichlorophenyl)methylamino]-1-[2-(iodoamino)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-[(3,4-dichlorophenyl)methylamino]-1-[2-(iodoamino)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 479.11 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dichlorophenyl)methylamino]-1-[2-(iodoamino)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 155014392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).