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

C30H33N9O2S — CID 154076665

IUPAC4-[4-amino-1-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-cyclopropyl-1,3-thiazol-2-yl)benzamide
SMILESCN(CC=CC(=O)N1CC[C@@H](n2nc(-c3ccc(C(=O)Nc4ncc(C5CC5)s4)cc3)c3c(N)ncnc32)C1)C1CC1
InChIInChI=1S/C30H33N9O2S/c1-37(21-10-11-21)13-2-3-24(40)38-14-12-22(16-38)39-28-25(27(31)33-17-34-28)26(36-39)19-6-8-20(9-7-19)29(41)35-30-32-15-23(42-30)18-4-5-18/h2-3,6-9,15,17-18,21-22H,4-5,10-14,16H2,1H3,(H2,31,33,34)(H,32,35,41)/t22-/m1/s1
InChIKeyFLJWLILQNCSWSN-JOCHJYFZSA-N
MW583.72 g/mol
LogP4.09
Rot. Bonds9

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

4-[4-amino-1-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-cyclopropyl-1,3-thiazol-2-yl)benzamide (PubChem CID 154076665) has the molecular formula C30H33N9O2S and a molecular weight of 583.72 g/mol. Its IUPAC name is 4-[4-amino-1-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-cyclopropyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[4-amino-1-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-cyclopropyl-1,3-thiazol-2-yl)benzamide
PubChem CID154076665
Molecular FormulaC30H33N9O2S
Molecular Weight583.72 g/mol
Exact Mass583.25
IUPAC Name4-[4-amino-1-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-cyclopropyl-1,3-thiazol-2-yl)benzamide
SMILESCN(CC=CC(=O)N1CC[C@@H](n2nc(-c3ccc(C(=O)Nc4ncc(C5CC5)s4)cc3)c3c(N)ncnc32)C1)C1CC1
InChIInChI=1S/C30H33N9O2S/c1-37(21-10-11-21)13-2-3-24(40)38-14-12-22(16-38)39-28-25(27(31)33-17-34-28)26(36-39)19-6-8-20(9-7-19)29(41)35-30-32-15-23(42-30)18-4-5-18/h2-3,6-9,15,17-18,21-22H,4-5,10-14,16H2,1H3,(H2,31,33,34)(H,32,35,41)/t22-/m1/s1
InChIKeyFLJWLILQNCSWSN-JOCHJYFZSA-N
XLogP4.09
TPSA135.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.72
LogP ≤ 54.09
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-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-cyclopropyl-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-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-cyclopropyl-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 4-[4-amino-1-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-cyclopropyl-1,3-thiazol-2-yl)benzamide (CID 154076665) is 4-[4-amino-1-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-cyclopropyl-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 4-[4-amino-1-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-cyclopropyl-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 4-[4-amino-1-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-cyclopropyl-1,3-thiazol-2-yl)benzamide is CN(CC=CC(=O)N1CC[C@@H](n2nc(-c3ccc(C(=O)Nc4ncc(C5CC5)s4)cc3)c3c(N)ncnc32)C1)C1CC1.
What is the InChIKey of 4-[4-amino-1-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-cyclopropyl-1,3-thiazol-2-yl)benzamide?
The InChIKey is FLJWLILQNCSWSN-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H33N9O2S/c1-37(21-10-11-21)13-2-3-24(40)38-14-12-22(16-38)39-28-25(27(31)33-17-34-28)26(36-39)19-6-8-20(9-7-19)29(41)35-30-32-15-23(42-30)18-4-5-18/h2-3,6-9,15,17-18,21-22H,4-5,10-14,16H2,1H3,(H2,31,33,34)(H,32,35,41)/t22-/m1/s1.
What are the key properties of 4-[4-amino-1-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-cyclopropyl-1,3-thiazol-2-yl)benzamide?
4-[4-amino-1-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-cyclopropyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 583.72 g/mol, XLogP of 4.09, 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-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-cyclopropyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 154076665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).