1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[2-[[[8-cyclopropyl-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

C47H47F2N15O2 — CID 172547430

IUPAC1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[2-[[[8-cyclopropyl-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(C4CC4)cnn23)nc2c(F)c(F)ccc21)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C47H47F2N15O2/c1-28(45(65)61-18-6-7-31(26-61)63-44-38(42(50)52-27-53-44)40(58-63)30-12-14-33(15-13-30)66-32-8-4-3-5-9-32)25-62-36-17-16-35(48)39(49)41(36)55-37(62)24-51-46-57-47(60-21-19-59(2)20-22-60)56-43-34(29-10-11-29)23-54-64(43)46/h3-5,8-9,12-17,23,27,29,31H,1,6-7,10-11,18-22,24-26H2,2H3,(H2,50,52,53)(H,51,56,57)/t31-/m1/s1
InChIKeyPGKXTSQTOYZSCH-WJOKGBTCSA-N
MW891.99 g/mol
LogP6.59
Rot. Bonds12

About 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[2-[[[8-cyclopropyl-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-cyclopropyl-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 172547430) has the molecular formula C47H47F2N15O2 and a molecular weight of 891.99 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-cyclopropyl-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-cyclopropyl-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 CID172547430
Molecular FormulaC47H47F2N15O2
Molecular Weight891.99 g/mol
Exact Mass891.40
IUPAC Name1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[2-[[[8-cyclopropyl-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(C4CC4)cnn23)nc2c(F)c(F)ccc21)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C47H47F2N15O2/c1-28(45(65)61-18-6-7-31(26-61)63-44-38(42(50)52-27-53-44)40(58-63)30-12-14-33(15-13-30)66-32-8-4-3-5-9-32)25-62-36-17-16-35(48)39(49)41(36)55-37(62)24-51-46-57-47(60-21-19-59(2)20-22-60)56-43-34(29-10-11-29)23-54-64(43)46/h3-5,8-9,12-17,23,27,29,31H,1,6-7,10-11,18-22,24-26H2,2H3,(H2,50,52,53)(H,51,56,57)/t31-/m1/s1
InChIKeyPGKXTSQTOYZSCH-WJOKGBTCSA-N
XLogP6.59
TPSA178.57 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.99
LogP ≤ 56.59
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-cyclopropyl-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-cyclopropyl-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 172547430) is 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[2-[[[8-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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(C4CC4)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-cyclopropyl-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 PGKXTSQTOYZSCH-WJOKGBTCSA-N. The full InChI is InChI=1S/C47H47F2N15O2/c1-28(45(65)61-18-6-7-31(26-61)63-44-38(42(50)52-27-53-44)40(58-63)30-12-14-33(15-13-30)66-32-8-4-3-5-9-32)25-62-36-17-16-35(48)39(49)41(36)55-37(62)24-51-46-57-47(60-21-19-59(2)20-22-60)56-43-34(29-10-11-29)23-54-64(43)46/h3-5,8-9,12-17,23,27,29,31H,1,6-7,10-11,18-22,24-26H2,2H3,(H2,50,52,53)(H,51,56,57)/t31-/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-cyclopropyl-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-cyclopropyl-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 891.99 g/mol, XLogP of 6.59, 12 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-cyclopropyl-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 172547430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).