N-[3-[[4-amino-3-(5-formyl-1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide

C20H18N8O2 — CID 155530972

IUPACN-[3-[[4-amino-3-(5-formyl-1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Cn2nc(-c3cc(C=O)n(C)n3)c3c(N)ncnc32)c1
InChIInChI=1S/C20H18N8O2/c1-3-16(30)24-13-6-4-5-12(7-13)9-28-20-17(19(21)22-11-23-20)18(26-28)15-8-14(10-29)27(2)25-15/h3-8,10-11H,1,9H2,2H3,(H,24,30)(H2,21,22,23)
InChIKeyHDPLOTVFGCOVJV-UHFFFAOYSA-N
MW402.42 g/mol
LogP1.79
Rot. Bonds6

About N-[3-[[4-amino-3-(5-formyl-1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide

N-[3-[[4-amino-3-(5-formyl-1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide (PubChem CID 155530972) has the molecular formula C20H18N8O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is N-[3-[[4-amino-3-(5-formyl-1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[4-amino-3-(5-formyl-1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
PubChem CID155530972
Molecular FormulaC20H18N8O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC NameN-[3-[[4-amino-3-(5-formyl-1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Cn2nc(-c3cc(C=O)n(C)n3)c3c(N)ncnc32)c1
InChIInChI=1S/C20H18N8O2/c1-3-16(30)24-13-6-4-5-12(7-13)9-28-20-17(19(21)22-11-23-20)18(26-28)15-8-14(10-29)27(2)25-15/h3-8,10-11H,1,9H2,2H3,(H,24,30)(H2,21,22,23)
InChIKeyHDPLOTVFGCOVJV-UHFFFAOYSA-N
XLogP1.79
TPSA133.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Bms-911543
CID 50922691
4-(3-fluoroazetidine-1-carbonyl)-1-methyl-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-pyrazole-5-carboxamide
CID 57377630
4-(azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid (6-fluoro-2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-amide
CID 57377741
(R)-1-(1-acryloylpiperidin-3-yl)-4-amino-N-(4-(2-(dimethylamino)-2-oxoethyl)-2,3-dimethylphenyl)-1H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 130275856
N,1-dimethyl-5-[[4-[3-methyl-4-[[(3R)-piperidin-3-yl]amino]pyrazol-1-yl]pyrimidin-2-yl]amino]indazole-3-carboxamide
CID 155925936
N,1-dimethyl-5-[[4-[3-methyl-4-[[(3R)-pyrrolidin-3-yl]amino]pyrazol-1-yl]pyrimidin-2-yl]amino]indazole-3-carboxamide
CID 155925937
4-(azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid [2-(3-fluoro-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-amide
CID 67776704
4-(azetidine-1-carbonyl)-1-methyl-N-(6-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-pyrazole-5-carboxamide
CID 57377305
(R)-N-(1-Benzyl-1H-pyrazol-4-yl)-9-methyl-6-oxo-6,7,8,9-tetrahydropyrido[3',2':4,5]pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 53230343
(3S)-2-(2-methoxyethyl)-3-methyl-7-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 122604219
7-[5-Methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 122604256
(R)-3-Methyl-7-(5-methyl-2-((1-methyl-1H-pyrazol-5-yl)amino)pyrimidin-4-yl)-2-((6-methylpyridin-2-yl)methyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1(2H)-one
CID 122604287

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-amino-3-(5-formyl-1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[4-amino-3-(5-formyl-1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide (CID 155530972) is N-[3-[[4-amino-3-(5-formyl-1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[4-amino-3-(5-formyl-1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[4-amino-3-(5-formyl-1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Cn2nc(-c3cc(C=O)n(C)n3)c3c(N)ncnc32)c1.
What is the InChIKey of N-[3-[[4-amino-3-(5-formyl-1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide?
The InChIKey is HDPLOTVFGCOVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N8O2/c1-3-16(30)24-13-6-4-5-12(7-13)9-28-20-17(19(21)22-11-23-20)18(26-28)15-8-14(10-29)27(2)25-15/h3-8,10-11H,1,9H2,2H3,(H,24,30)(H2,21,22,23).
What are the key properties of N-[3-[[4-amino-3-(5-formyl-1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide?
N-[3-[[4-amino-3-(5-formyl-1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide has a molecular weight of 402.42 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-amino-3-(5-formyl-1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 155530972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).