4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide

C48H46N16O4S — CID 159924698

IUPAC4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
SMILESC=CC(=O)N1CCC(n2nc(-c3ccc(C(=O)Nc4cc(C)ccn4)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC(n2nc(-c3ccc(C(=O)Nc4ncc(C)s4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C25H24N8O2.C23H22N8O2S/c1-3-20(34)32-11-9-18(13-32)33-24-21(23(26)28-14-29-24)22(31-33)16-4-6-17(7-5-16)25(35)30-19-12-15(2)8-10-27-19;1-3-17(32)30-9-8-16(11-30)31-21-18(20(24)26-12-27-21)19(29-31)14-4-6-15(7-5-14)22(33)28-23-25-10-13(2)34-23/h3-8,10,12,14,18H,1,9,11,13H2,2H3,(H2,26,28,29)(H,27,30,35);3-7,10,12,16H,1,8-9,11H2,2H3,(H2,24,26,27)(H,25,28,33)
InChIKeyNYVZVCQINOKKGC-UHFFFAOYSA-N
MW943.07 g/mol
LogP6.04
Rot. Bonds10

About 4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide

4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide (PubChem CID 159924698) has the molecular formula C48H46N16O4S and a molecular weight of 943.07 g/mol. Its IUPAC name is 4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
PubChem CID159924698
Molecular FormulaC48H46N16O4S
Molecular Weight943.07 g/mol
Exact Mass942.36
IUPAC Name4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
SMILESC=CC(=O)N1CCC(n2nc(-c3ccc(C(=O)Nc4cc(C)ccn4)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC(n2nc(-c3ccc(C(=O)Nc4ncc(C)s4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C25H24N8O2.C23H22N8O2S/c1-3-20(34)32-11-9-18(13-32)33-24-21(23(26)28-14-29-24)22(31-33)16-4-6-17(7-5-16)25(35)30-19-12-15(2)8-10-27-19;1-3-17(32)30-9-8-16(11-30)31-21-18(20(24)26-12-27-21)19(29-31)14-4-6-15(7-5-14)22(33)28-23-25-10-13(2)34-23/h3-8,10,12,14,18H,1,9,11,13H2,2H3,(H2,26,28,29)(H,27,30,35);3-7,10,12,16H,1,8-9,11H2,2H3,(H2,24,26,27)(H,25,28,33)
InChIKeyNYVZVCQINOKKGC-UHFFFAOYSA-N
XLogP6.04
TPSA263.84 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.07
LogP ≤ 56.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide with MolForge

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Related Compounds

2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 118537095
4-[[[4-(6-Methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-yl]amino]methyl]benzamide
CID 70689070
N-[6-[3-(4-fluorophenyl)-1-methyl-5-(1-methylpiperidin-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide
CID 90241366
N-[6-[3-(4-fluorophenyl)-1-methyl-5-(1-methylpiperidin-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carboxamide
CID 90248218
N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 118537149
N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 118537162
US10100058, Example 338
CID 134539578
US10100058, Example 337
CID 134540218
US10214537, Example 21
CID 132209887
US10100058, Example 291
CID 134539874
US11352361, Example 37
CID 135358154
2-fluoro-N-(5-methyl-1,3-thiazol-2-yl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide
CID 23537357

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide (CID 159924698) is 4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide is C=CC(=O)N1CCC(n2nc(-c3ccc(C(=O)Nc4cc(C)ccn4)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC(n2nc(-c3ccc(C(=O)Nc4ncc(C)s4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The InChIKey is NYVZVCQINOKKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O2.C23H22N8O2S/c1-3-20(34)32-11-9-18(13-32)33-24-21(23(26)28-14-29-24)22(31-33)16-4-6-17(7-5-16)25(35)30-19-12-15(2)8-10-27-19;1-3-17(32)30-9-8-16(11-30)31-21-18(20(24)26-12-27-21)19(29-31)14-4-6-15(7-5-14)22(33)28-23-25-10-13(2)34-23/h3-8,10,12,14,18H,1,9,11,13H2,2H3,(H2,26,28,29)(H,27,30,35);3-7,10,12,16H,1,8-9,11H2,2H3,(H2,24,26,27)(H,25,28,33).
What are the key properties of 4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 943.07 g/mol, XLogP of 6.04, 10 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 159924698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).