N-[5-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]-2-methoxyphenyl]formamide

C19H16ClN7O2 — CID 19610633

IUPACN-[5-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]-2-methoxyphenyl]formamide
SMILESCOc1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1NC=O
InChIInChI=1S/C19H16ClN7O2/c1-29-15-6-5-13(8-14(15)23-10-28)25-19-16-17(21-9-22-18(16)26-27-19)24-12-4-2-3-11(20)7-12/h2-10H,1H3,(H,23,28)(H3,21,22,24,25,26,27)
InChIKeyCCQNTEGCHUPYOL-UHFFFAOYSA-N
MW409.84 g/mol
LogP4.07
Rot. Bonds7

About N-[5-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]-2-methoxyphenyl]formamide

N-[5-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]-2-methoxyphenyl]formamide (PubChem CID 19610633) has the molecular formula C19H16ClN7O2 and a molecular weight of 409.84 g/mol. Its IUPAC name is N-[5-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]-2-methoxyphenyl]formamide.

Molecular Properties

Compound NameN-[5-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]-2-methoxyphenyl]formamide
PubChem CID19610633
Molecular FormulaC19H16ClN7O2
Molecular Weight409.84 g/mol
Exact Mass409.11
IUPAC NameN-[5-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]-2-methoxyphenyl]formamide
SMILESCOc1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1NC=O
InChIInChI=1S/C19H16ClN7O2/c1-29-15-6-5-13(8-14(15)23-10-28)25-19-16-17(21-9-22-18(16)26-27-19)24-12-4-2-3-11(20)7-12/h2-10H,1H3,(H,23,28)(H3,21,22,24,25,26,27)
InChIKeyCCQNTEGCHUPYOL-UHFFFAOYSA-N
XLogP4.07
TPSA116.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.84
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]formamide
CID 19610587
N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-(3-methoxyanilino)methyl]formamide
CID 87954501
3-N-(3-chlorophenyl)-4-N-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine;hydrochloride
CID 19610631
3-N-(4-aminophenyl)-4-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine;hydrochloride
CID 19610615
N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]methanesulfonamide
CID 19610552
tert-butyl N-[[3-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]carbamate
CID 21190695
3-(4-aminophenyl)-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 5327846
5-chloro-N-(3-chlorophenyl)-2-methoxyaniline
CID 82536935
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
N-[3-[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]propyl]formamide
CID 21190591
N-(3-chlorophenyl)-7-methoxy-6-methylquinazolin-4-amine
CID 163979167
N-(5-chloro-2-methoxyphenyl)pyrido[2,3-d]pyrimidin-4-amine
CID 110435164

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]-2-methoxyphenyl]formamide?
The IUPAC name of N-[5-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]-2-methoxyphenyl]formamide (CID 19610633) is N-[5-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]-2-methoxyphenyl]formamide.
What is the SMILES notation for N-[5-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]-2-methoxyphenyl]formamide?
The canonical SMILES for N-[5-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]-2-methoxyphenyl]formamide is COc1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1NC=O.
What is the InChIKey of N-[5-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]-2-methoxyphenyl]formamide?
The InChIKey is CCQNTEGCHUPYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN7O2/c1-29-15-6-5-13(8-14(15)23-10-28)25-19-16-17(21-9-22-18(16)26-27-19)24-12-4-2-3-11(20)7-12/h2-10H,1H3,(H,23,28)(H3,21,22,24,25,26,27).
What are the key properties of N-[5-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]-2-methoxyphenyl]formamide?
N-[5-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]-2-methoxyphenyl]formamide has a molecular weight of 409.84 g/mol, XLogP of 4.07, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]-2-methoxyphenyl]formamide is sourced from PubChem (CID 19610633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).