1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[2-[[[8-bromo-2-(4-methylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-4,5-difluorobenzimidazol-1-yl]methyl]prop-2-en-1-one

C44H42BrF2N15O2 — CID 172547535

IUPAC1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[2-[[[8-bromo-2-(4-methylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-4,5-difluorobenzimidazol-1-yl]methyl]prop-2-en-1-one
SMILESC=C(Cn1c(CNc2nc(N3CCN(C)CC3)nc3c(Br)cnn23)nc2c(F)c(F)ccc21)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C44H42BrF2N15O2/c1-26(23-60-33-15-14-32(46)36(47)38(33)53-34(60)22-49-43-55-44(58-19-17-57(2)18-20-58)54-40-31(45)21-52-62(40)43)42(63)59-16-6-7-28(24-59)61-41-35(39(48)50-25-51-41)37(56-61)27-10-12-30(13-11-27)64-29-8-4-3-5-9-29/h3-5,8-15,21,25,28H,1,6-7,16-20,22-24H2,2H3,(H2,48,50,51)(H,49,54,55)/t28-/m1/s1
InChIKeyDPBRFHMEQKNAJD-MUUNZHRXSA-N
MW930.82 g/mol
LogP6.48
Rot. Bonds11

About 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[2-[[[8-bromo-2-(4-methylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-4,5-difluorobenzimidazol-1-yl]methyl]prop-2-en-1-one

1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[2-[[[8-bromo-2-(4-methylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-4,5-difluorobenzimidazol-1-yl]methyl]prop-2-en-1-one (PubChem CID 172547535) has the molecular formula C44H42BrF2N15O2 and a molecular weight of 930.82 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[2-[[[8-bromo-2-(4-methylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-4,5-difluorobenzimidazol-1-yl]methyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[2-[[[8-bromo-2-(4-methylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-4,5-difluorobenzimidazol-1-yl]methyl]prop-2-en-1-one
PubChem CID172547535
Molecular FormulaC44H42BrF2N15O2
Molecular Weight930.82 g/mol
Exact Mass929.28
IUPAC Name1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[2-[[[8-bromo-2-(4-methylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-4,5-difluorobenzimidazol-1-yl]methyl]prop-2-en-1-one
SMILESC=C(Cn1c(CNc2nc(N3CCN(C)CC3)nc3c(Br)cnn23)nc2c(F)c(F)ccc21)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C44H42BrF2N15O2/c1-26(23-60-33-15-14-32(46)36(47)38(33)53-34(60)22-49-43-55-44(58-19-17-57(2)18-20-58)54-40-31(45)21-52-62(40)43)42(63)59-16-6-7-28(24-59)61-41-35(39(48)50-25-51-41)37(56-61)27-10-12-30(13-11-27)64-29-8-4-3-5-9-29/h3-5,8-15,21,25,28H,1,6-7,16-20,22-24H2,2H3,(H2,48,50,51)(H,49,54,55)/t28-/m1/s1
InChIKeyDPBRFHMEQKNAJD-MUUNZHRXSA-N
XLogP6.48
TPSA178.57 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500930.82
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[2-[[[8-bromo-2-(4-methylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-4,5-difluorobenzimidazol-1-yl]methyl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[2-[[[8-bromo-2-(4-methylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-4,5-difluorobenzimidazol-1-yl]methyl]prop-2-en-1-one (CID 172547535) is 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[2-[[[8-bromo-2-(4-methylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-4,5-difluorobenzimidazol-1-yl]methyl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[2-[[[8-bromo-2-(4-methylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-4,5-difluorobenzimidazol-1-yl]methyl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[2-[[[8-bromo-2-(4-methylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-4,5-difluorobenzimidazol-1-yl]methyl]prop-2-en-1-one is C=C(Cn1c(CNc2nc(N3CCN(C)CC3)nc3c(Br)cnn23)nc2c(F)c(F)ccc21)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[2-[[[8-bromo-2-(4-methylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-4,5-difluorobenzimidazol-1-yl]methyl]prop-2-en-1-one?
The InChIKey is DPBRFHMEQKNAJD-MUUNZHRXSA-N. The full InChI is InChI=1S/C44H42BrF2N15O2/c1-26(23-60-33-15-14-32(46)36(47)38(33)53-34(60)22-49-43-55-44(58-19-17-57(2)18-20-58)54-40-31(45)21-52-62(40)43)42(63)59-16-6-7-28(24-59)61-41-35(39(48)50-25-51-41)37(56-61)27-10-12-30(13-11-27)64-29-8-4-3-5-9-29/h3-5,8-15,21,25,28H,1,6-7,16-20,22-24H2,2H3,(H2,48,50,51)(H,49,54,55)/t28-/m1/s1.
What are the key properties of 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[2-[[[8-bromo-2-(4-methylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-4,5-difluorobenzimidazol-1-yl]methyl]prop-2-en-1-one?
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[2-[[[8-bromo-2-(4-methylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-4,5-difluorobenzimidazol-1-yl]methyl]prop-2-en-1-one has a molecular weight of 930.82 g/mol, XLogP of 6.48, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[2-[[[8-bromo-2-(4-methylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-4,5-difluorobenzimidazol-1-yl]methyl]prop-2-en-1-one is sourced from PubChem (CID 172547535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).