4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide

C30H35N9O2S — CID 123947783

IUPAC4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
SMILESCC(C)c1cnc(NC(=O)c2ccc(-c3nn(C4CCN(C(=O)C=CCN(C)C5CC5)C4)c4ncnc(N)c34)cc2)s1
InChIInChI=1S/C30H35N9O2S/c1-18(2)23-15-32-30(42-23)35-29(41)20-8-6-19(7-9-20)26-25-27(31)33-17-34-28(25)39(36-26)22-12-14-38(16-22)24(40)5-4-13-37(3)21-10-11-21/h4-9,15,17-18,21-22H,10-14,16H2,1-3H3,(H2,31,33,34)(H,32,35,41)
InChIKeyPTFBALNZPIWWID-UHFFFAOYSA-N
MW585.74 g/mol
LogP4.33
Rot. Bonds9

About 4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide

4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide (PubChem CID 123947783) has the molecular formula C30H35N9O2S and a molecular weight of 585.74 g/mol. Its IUPAC name is 4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
PubChem CID123947783
Molecular FormulaC30H35N9O2S
Molecular Weight585.74 g/mol
Exact Mass585.26
IUPAC Name4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
SMILESCC(C)c1cnc(NC(=O)c2ccc(-c3nn(C4CCN(C(=O)C=CCN(C)C5CC5)C4)c4ncnc(N)c34)cc2)s1
InChIInChI=1S/C30H35N9O2S/c1-18(2)23-15-32-30(42-23)35-29(41)20-8-6-19(7-9-20)26-25-27(31)33-17-34-28(25)39(36-26)22-12-14-38(16-22)24(40)5-4-13-37(3)21-10-11-21/h4-9,15,17-18,21-22H,10-14,16H2,1-3H3,(H2,31,33,34)(H,32,35,41)
InChIKeyPTFBALNZPIWWID-UHFFFAOYSA-N
XLogP4.33
TPSA135.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.74
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide (CID 123947783) is 4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide is CC(C)c1cnc(NC(=O)c2ccc(-c3nn(C4CCN(C(=O)C=CCN(C)C5CC5)C4)c4ncnc(N)c34)cc2)s1.
What is the InChIKey of 4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide?
The InChIKey is PTFBALNZPIWWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N9O2S/c1-18(2)23-15-32-30(42-23)35-29(41)20-8-6-19(7-9-20)26-25-27(31)33-17-34-28(25)39(36-26)22-12-14-38(16-22)24(40)5-4-13-37(3)21-10-11-21/h4-9,15,17-18,21-22H,10-14,16H2,1-3H3,(H2,31,33,34)(H,32,35,41).
What are the key properties of 4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide?
4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide has a molecular weight of 585.74 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 123947783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).