N-[3-[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]propyl]formamide

C15H16ClN7O — CID 21190591

IUPACN-[3-[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]propyl]formamide
SMILESO=CNCCCNc1n[nH]c2ncnc(Nc3cccc(Cl)c3)c12
InChIInChI=1S/C15H16ClN7O/c16-10-3-1-4-11(7-10)21-13-12-14(18-6-2-5-17-9-24)22-23-15(12)20-8-19-13/h1,3-4,7-9H,2,5-6H2,(H,17,24)(H3,18,19,20,21,22,23)
InChIKeyZVEZCNCIUJOJGE-UHFFFAOYSA-N
MW345.79 g/mol
LogP2.30
Rot. Bonds8

About N-[3-[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]propyl]formamide

N-[3-[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]propyl]formamide (PubChem CID 21190591) has the molecular formula C15H16ClN7O and a molecular weight of 345.79 g/mol. Its IUPAC name is N-[3-[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]propyl]formamide.

Molecular Properties

Compound NameN-[3-[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]propyl]formamide
PubChem CID21190591
Molecular FormulaC15H16ClN7O
Molecular Weight345.79 g/mol
Exact Mass345.11
IUPAC NameN-[3-[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]propyl]formamide
SMILESO=CNCCCNc1n[nH]c2ncnc(Nc3cccc(Cl)c3)c12
InChIInChI=1S/C15H16ClN7O/c16-10-3-1-4-11(7-10)21-13-12-14(18-6-2-5-17-9-24)22-23-15(12)20-8-19-13/h1,3-4,7-9H,2,5-6H2,(H,17,24)(H3,18,19,20,21,22,23)
InChIKeyZVEZCNCIUJOJGE-UHFFFAOYSA-N
XLogP2.30
TPSA107.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-N-[[3-(aminomethyl)phenyl]methyl]-4-N-(3-chlorophenyl)-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine
CID 67630614
N-[2-[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]ethyl]-4-nitrobenzamide
CID 21190731
N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]formamide
CID 19610587
methyl 3-[[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]methyl]benzoate;hydrochloride
CID 19610621
4-N-(3-chlorophenyl)-3-N-(1H-imidazol-2-yl)-3-N-methyl-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine
CID 57131361
N-(3-chlorophenyl)-6-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 10616753
4-N-(3-chlorophenyl)-3-N-methyl-3-N-pyridin-3-yl-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine
CID 21190644
3-N-(4-aminophenyl)-4-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine;hydrochloride
CID 19610615
3-(4-aminophenyl)-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 5327846
6-N-(3-chlorophenyl)-4-N-(3,5-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22544979
6-(bromomethyl)-N-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 23282803
N-[5-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]-2-methoxyphenyl]formamide
CID 19610633

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]propyl]formamide?
The IUPAC name of N-[3-[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]propyl]formamide (CID 21190591) is N-[3-[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]propyl]formamide.
What is the SMILES notation for N-[3-[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]propyl]formamide?
The canonical SMILES for N-[3-[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]propyl]formamide is O=CNCCCNc1n[nH]c2ncnc(Nc3cccc(Cl)c3)c12.
What is the InChIKey of N-[3-[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]propyl]formamide?
The InChIKey is ZVEZCNCIUJOJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN7O/c16-10-3-1-4-11(7-10)21-13-12-14(18-6-2-5-17-9-24)22-23-15(12)20-8-19-13/h1,3-4,7-9H,2,5-6H2,(H,17,24)(H3,18,19,20,21,22,23).
What are the key properties of N-[3-[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]propyl]formamide?
N-[3-[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]propyl]formamide has a molecular weight of 345.79 g/mol, XLogP of 2.30, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]propyl]formamide is sourced from PubChem (CID 21190591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).