3-[4-amino-1-[(3R)-1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide

C36H46N10O2 — CID 71453784

IUPAC3-[4-amino-1-[(3R)-1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide
SMILESCC(C)c1ccc(NC(=O)c2cccc(-c3nn([C@@H]4CCCN(C(=O)/C=C/CN5CCN(CCN)CC5)C4)c4ncnc(N)c34)c2)cc1
InChIInChI=1S/C36H46N10O2/c1-25(2)26-10-12-29(13-11-26)41-36(48)28-7-3-6-27(22-28)33-32-34(38)39-24-40-35(32)46(42-33)30-8-4-16-45(23-30)31(47)9-5-15-43-18-20-44(17-14-37)21-19-43/h3,5-7,9-13,22,24-25,30H,4,8,14-21,23,37H2,1-2H3,(H,41,48)(H2,38,39,40)/b9-5+/t30-/m1/s1
InChIKeyKFLRDJSBPGBGOL-JLRXKOEZSA-N
MW650.83 g/mol
LogP3.75
Rot. Bonds10

About 3-[4-amino-1-[(3R)-1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide

3-[4-amino-1-[(3R)-1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide (PubChem CID 71453784) has the molecular formula C36H46N10O2 and a molecular weight of 650.83 g/mol. Its IUPAC name is 3-[4-amino-1-[(3R)-1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide.

Molecular Properties

Compound Name3-[4-amino-1-[(3R)-1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide
PubChem CID71453784
Molecular FormulaC36H46N10O2
Molecular Weight650.83 g/mol
Exact Mass650.38
IUPAC Name3-[4-amino-1-[(3R)-1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide
SMILESCC(C)c1ccc(NC(=O)c2cccc(-c3nn([C@@H]4CCCN(C(=O)/C=C/CN5CCN(CCN)CC5)C4)c4ncnc(N)c34)c2)cc1
InChIInChI=1S/C36H46N10O2/c1-25(2)26-10-12-29(13-11-26)41-36(48)28-7-3-6-27(22-28)33-32-34(38)39-24-40-35(32)46(42-33)30-8-4-16-45(23-30)31(47)9-5-15-43-18-20-44(17-14-37)21-19-43/h3,5-7,9-13,22,24-25,30H,4,8,14-21,23,37H2,1-2H3,(H,41,48)(H2,38,39,40)/b9-5+/t30-/m1/s1
InChIKeyKFLRDJSBPGBGOL-JLRXKOEZSA-N
XLogP3.75
TPSA151.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.83
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 3-[4-amino-1-[(3R)-1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide?
The IUPAC name of 3-[4-amino-1-[(3R)-1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide (CID 71453784) is 3-[4-amino-1-[(3R)-1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide.
What is the SMILES notation for 3-[4-amino-1-[(3R)-1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide?
The canonical SMILES for 3-[4-amino-1-[(3R)-1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide is CC(C)c1ccc(NC(=O)c2cccc(-c3nn([C@@H]4CCCN(C(=O)/C=C/CN5CCN(CCN)CC5)C4)c4ncnc(N)c34)c2)cc1.
What is the InChIKey of 3-[4-amino-1-[(3R)-1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide?
The InChIKey is KFLRDJSBPGBGOL-JLRXKOEZSA-N. The full InChI is InChI=1S/C36H46N10O2/c1-25(2)26-10-12-29(13-11-26)41-36(48)28-7-3-6-27(22-28)33-32-34(38)39-24-40-35(32)46(42-33)30-8-4-16-45(23-30)31(47)9-5-15-43-18-20-44(17-14-37)21-19-43/h3,5-7,9-13,22,24-25,30H,4,8,14-21,23,37H2,1-2H3,(H,41,48)(H2,38,39,40)/b9-5+/t30-/m1/s1.
What are the key properties of 3-[4-amino-1-[(3R)-1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide?
3-[4-amino-1-[(3R)-1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide has a molecular weight of 650.83 g/mol, XLogP of 3.75, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-[(3R)-1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide is sourced from PubChem (CID 71453784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).