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

C22H20N8O2S — CID 118692416

IUPAC4-[4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide
SMILESC=CC(=O)N1CC[C@@H](n2nc(-c3ccc(C(=O)Nc4nccs4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C22H20N8O2S/c1-2-16(31)29-9-7-15(11-29)30-20-17(19(23)25-12-26-20)18(28-30)13-3-5-14(6-4-13)21(32)27-22-24-8-10-33-22/h2-6,8,10,12,15H,1,7,9,11H2,(H2,23,25,26)(H,24,27,32)/t15-/m1/s1
InChIKeyDQYAFQKECSEVPB-OAHLLOKOSA-N
MW460.52 g/mol
LogP2.74
Rot. Bonds5

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

4-[4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 118692416) has the molecular formula C22H20N8O2S and a molecular weight of 460.52 g/mol. Its IUPAC name is 4-[4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide
PubChem CID118692416
Molecular FormulaC22H20N8O2S
Molecular Weight460.52 g/mol
Exact Mass460.14
IUPAC Name4-[4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide
SMILESC=CC(=O)N1CC[C@@H](n2nc(-c3ccc(C(=O)Nc4nccs4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C22H20N8O2S/c1-2-16(31)29-9-7-15(11-29)30-20-17(19(23)25-12-26-20)18(28-30)13-3-5-14(6-4-13)21(32)27-22-24-8-10-33-22/h2-6,8,10,12,15H,1,7,9,11H2,(H2,23,25,26)(H,24,27,32)/t15-/m1/s1
InChIKeyDQYAFQKECSEVPB-OAHLLOKOSA-N
XLogP2.74
TPSA131.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 4-[4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide (CID 118692416) is 4-[4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 4-[4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 4-[4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide is C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(C(=O)Nc4nccs4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 4-[4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is DQYAFQKECSEVPB-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H20N8O2S/c1-2-16(31)29-9-7-15(11-29)30-20-17(19(23)25-12-26-20)18(28-30)13-3-5-14(6-4-13)21(32)27-22-24-8-10-33-22/h2-6,8,10,12,15H,1,7,9,11H2,(H2,23,25,26)(H,24,27,32)/t15-/m1/s1.
What are the key properties of 4-[4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide?
4-[4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 460.52 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 118692416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).