1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[[1-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]but-2-en-1-one

C52H51N13O4 — CID 76707618

IUPAC1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[[1-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]but-2-en-1-one
SMILESCN(C)CC=CC(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(NCC=CC(=O)N4CCC(n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(N)ncnc65)C4)ncnc32)C1
InChIInChI=1S/C52H51N13O4/c1-61(2)28-10-16-44(67)63-30-26-38(32-63)65-52-46(48(60-65)36-19-23-42(24-20-36)69-40-13-7-4-8-14-40)50(56-34-58-52)54-27-9-15-43(66)62-29-25-37(31-62)64-51-45(49(53)55-33-57-51)47(59-64)35-17-21-41(22-18-35)68-39-11-5-3-6-12-39/h3-24,33-34,37-38H,25-32H2,1-2H3,(H2,53,55,57)(H,54,56,58)
InChIKeyNKTIIDBLWXSFOK-UHFFFAOYSA-N
MW922.07 g/mol
LogP7.80
Rot. Bonds15

About 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[[1-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]but-2-en-1-one

1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[[1-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]but-2-en-1-one (PubChem CID 76707618) has the molecular formula C52H51N13O4 and a molecular weight of 922.07 g/mol. Its IUPAC name is 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[[1-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]but-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[[1-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]but-2-en-1-one
PubChem CID76707618
Molecular FormulaC52H51N13O4
Molecular Weight922.07 g/mol
Exact Mass921.42
IUPAC Name1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[[1-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]but-2-en-1-one
SMILESCN(C)CC=CC(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(NCC=CC(=O)N4CCC(n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(N)ncnc65)C4)ncnc32)C1
InChIInChI=1S/C52H51N13O4/c1-61(2)28-10-16-44(67)63-30-26-38(32-63)65-52-46(48(60-65)36-19-23-42(24-20-36)69-40-13-7-4-8-14-40)50(56-34-58-52)54-27-9-15-43(66)62-29-25-37(31-62)64-51-45(49(53)55-33-57-51)47(59-64)35-17-21-41(22-18-35)68-39-11-5-3-6-12-39/h3-24,33-34,37-38H,25-32H2,1-2H3,(H2,53,55,57)(H,54,56,58)
InChIKeyNKTIIDBLWXSFOK-UHFFFAOYSA-N
XLogP7.80
TPSA187.57 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500922.07
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[[1-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[[1-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]but-2-en-1-one?
The IUPAC name of 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[[1-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]but-2-en-1-one (CID 76707618) is 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[[1-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]but-2-en-1-one.
What is the SMILES notation for 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[[1-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]but-2-en-1-one?
The canonical SMILES for 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[[1-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]but-2-en-1-one is CN(C)CC=CC(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(NCC=CC(=O)N4CCC(n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(N)ncnc65)C4)ncnc32)C1.
What is the InChIKey of 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[[1-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]but-2-en-1-one?
The InChIKey is NKTIIDBLWXSFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H51N13O4/c1-61(2)28-10-16-44(67)63-30-26-38(32-63)65-52-46(48(60-65)36-19-23-42(24-20-36)69-40-13-7-4-8-14-40)50(56-34-58-52)54-27-9-15-43(66)62-29-25-37(31-62)64-51-45(49(53)55-33-57-51)47(59-64)35-17-21-41(22-18-35)68-39-11-5-3-6-12-39/h3-24,33-34,37-38H,25-32H2,1-2H3,(H2,53,55,57)(H,54,56,58).
What are the key properties of 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[[1-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]but-2-en-1-one?
1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[[1-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]but-2-en-1-one has a molecular weight of 922.07 g/mol, XLogP of 7.80, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[[1-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]but-2-en-1-one is sourced from PubChem (CID 76707618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).