N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-5-(prop-2-enoylamino)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide

C22H23N7O3 — CID 175258842

IUPACN-[4-(4-methylpiperazine-1-carbonyl)phenyl]-5-(prop-2-enoylamino)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide
SMILESC=CC(=O)Nc1cnc2n[nH]c(C(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)c2c1
InChIInChI=1S/C22H23N7O3/c1-3-18(30)24-16-12-17-19(26-27-20(17)23-13-16)21(31)25-15-6-4-14(5-7-15)22(32)29-10-8-28(2)9-11-29/h3-7,12-13H,1,8-11H2,2H3,(H,24,30)(H,25,31)(H,23,26,27)
InChIKeyFWCNJVIKGMZKKJ-UHFFFAOYSA-N
MW433.47 g/mol
LogP1.72
Rot. Bonds5

About N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-5-(prop-2-enoylamino)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide

N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-5-(prop-2-enoylamino)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide (PubChem CID 175258842) has the molecular formula C22H23N7O3 and a molecular weight of 433.47 g/mol. Its IUPAC name is N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-5-(prop-2-enoylamino)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperazine-1-carbonyl)phenyl]-5-(prop-2-enoylamino)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide
PubChem CID175258842
Molecular FormulaC22H23N7O3
Molecular Weight433.47 g/mol
Exact Mass433.19
IUPAC NameN-[4-(4-methylpiperazine-1-carbonyl)phenyl]-5-(prop-2-enoylamino)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide
SMILESC=CC(=O)Nc1cnc2n[nH]c(C(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)c2c1
InChIInChI=1S/C22H23N7O3/c1-3-18(30)24-16-12-17-19(26-27-20(17)23-13-16)21(31)25-15-6-4-14(5-7-15)22(32)29-10-8-28(2)9-11-29/h3-7,12-13H,1,8-11H2,2H3,(H,24,30)(H,25,31)(H,23,26,27)
InChIKeyFWCNJVIKGMZKKJ-UHFFFAOYSA-N
XLogP1.72
TPSA123.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(ethenylsulfonylamino)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carboxamide
CID 175258833
N-[4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide
CID 166411881
N-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 94646302
N-[3-[6-(4-methylpiperazine-1-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]ethenesulfonamide
CID 168869871
N-[4-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166409111
N-(4-methylphenyl)-4-(4-methylpiperazine-1-carbonyl)benzamide
CID 109046134
1-methyl-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
CID 118087553
3,4-dimethoxy-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 94646312
N-(4-fluorophenyl)-2-(4-methylpiperazine-1-carbonyl)pyridine-4-carboxamide
CID 109084353
methyl 4-[[5-(4-methylpiperazine-1-carbonyl)pyridine-3-carbonyl]amino]benzoate
CID 109104507
N-[4-(4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)phenyl]prop-2-enamide
CID 166420494
N-[4-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166403525

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-5-(prop-2-enoylamino)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-5-(prop-2-enoylamino)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide (CID 175258842) is N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-5-(prop-2-enoylamino)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-5-(prop-2-enoylamino)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-5-(prop-2-enoylamino)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide is C=CC(=O)Nc1cnc2n[nH]c(C(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)c2c1.
What is the InChIKey of N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-5-(prop-2-enoylamino)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is FWCNJVIKGMZKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O3/c1-3-18(30)24-16-12-17-19(26-27-20(17)23-13-16)21(31)25-15-6-4-14(5-7-15)22(32)29-10-8-28(2)9-11-29/h3-7,12-13H,1,8-11H2,2H3,(H,24,30)(H,25,31)(H,23,26,27).
What are the key properties of N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-5-(prop-2-enoylamino)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide?
N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-5-(prop-2-enoylamino)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 433.47 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-5-(prop-2-enoylamino)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 175258842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).