N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]formamide

C19H16ClN7O — CID 19610587

IUPACN-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]formamide
SMILESO=CNCc1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIInChI=1S/C19H16ClN7O/c20-13-2-1-3-15(8-13)25-17-16-18(23-10-22-17)26-27-19(16)24-14-6-4-12(5-7-14)9-21-11-28/h1-8,10-11H,9H2,(H,21,28)(H3,22,23,24,25,26,27)
InChIKeyUEAJMJCKBVXEJZ-UHFFFAOYSA-N
MW393.84 g/mol
LogP3.74
Rot. Bonds7

About N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]formamide

N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]formamide (PubChem CID 19610587) has the molecular formula C19H16ClN7O and a molecular weight of 393.84 g/mol. Its IUPAC name is N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]formamide.

Molecular Properties

Compound NameN-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]formamide
PubChem CID19610587
Molecular FormulaC19H16ClN7O
Molecular Weight393.84 g/mol
Exact Mass393.11
IUPAC NameN-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]formamide
SMILESO=CNCc1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIInChI=1S/C19H16ClN7O/c20-13-2-1-3-15(8-13)25-17-16-18(23-10-22-17)26-27-19(16)24-14-6-4-12(5-7-14)9-21-11-28/h1-8,10-11H,9H2,(H,21,28)(H3,22,23,24,25,26,27)
InChIKeyUEAJMJCKBVXEJZ-UHFFFAOYSA-N
XLogP3.74
TPSA107.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.84
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]formamide with MolForge

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Related Compounds

N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]methanesulfonamide
CID 19610552
3-N-(4-aminophenyl)-4-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine;hydrochloride
CID 19610615
N-[5-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]-2-methoxyphenyl]formamide
CID 19610633
3-N-(3-chlorophenyl)-4-N-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine;hydrochloride
CID 19610631
N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-(3-methoxyanilino)methyl]formamide
CID 87954501
tert-butyl N-[[3-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]carbamate
CID 21190695
N-[3-[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]propyl]formamide
CID 21190591
3-(4-aminophenyl)-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 5327846
N-[4-[[[4-(3-chloroanilino)-1H-pyrazol-5-yl]amino]methyl]phenyl]formamide
CID 57071330
benzyl N-[(2S)-1-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 20666570
3-N-[[3-(aminomethyl)phenyl]methyl]-4-N-(3-chlorophenyl)-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine
CID 67630614
6-N-(4-butylphenyl)-4-N-(3-chlorophenyl)pyrimidine-4,5,6-triamine
CID 22540062

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]formamide?
The IUPAC name of N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]formamide (CID 19610587) is N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]formamide.
What is the SMILES notation for N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]formamide?
The canonical SMILES for N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]formamide is O=CNCc1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1.
What is the InChIKey of N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]formamide?
The InChIKey is UEAJMJCKBVXEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN7O/c20-13-2-1-3-15(8-13)25-17-16-18(23-10-22-17)26-27-19(16)24-14-6-4-12(5-7-14)9-21-11-28/h1-8,10-11H,9H2,(H,21,28)(H3,22,23,24,25,26,27).
What are the key properties of N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]formamide?
N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]formamide has a molecular weight of 393.84 g/mol, XLogP of 3.74, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]formamide is sourced from PubChem (CID 19610587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).