4-[(2S)-4-[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-enoyl]-2-methylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

C52H53F4N15O3 — CID 172547492

IUPAC4-[(2S)-4-[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-enoyl]-2-methylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=C(Cn1c(CNc2nc(N3CCN(C)CC3)nc3c(C4CC4)cnn23)nc2c(F)c(F)ccc21)C(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1
InChIInChI=1S/C52H53F4N15O3/c1-27(2)42-45(28(3)14-15-57-42)70-47-32(22-36(55)43(61-47)40-34(53)8-7-9-38(40)72)46(63-52(70)74)68-21-20-67(26-30(68)5)49(73)29(4)25-69-37-13-12-35(54)41(56)44(37)60-39(69)24-58-50-64-51(66-18-16-65(6)17-19-66)62-48-33(31-10-11-31)23-59-71(48)50/h7-9,12-15,22-23,27,30-31,72H,4,10-11,16-21,24-26H2,1-3,5-6H3,(H,58,62,64)/t30-/m0/s1
InChIKeyWOLYBSYETMITTC-PMERELPUSA-N
MW1012.09 g/mol
LogP6.86
Rot. Bonds12

About 4-[(2S)-4-[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-enoyl]-2-methylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

4-[(2S)-4-[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-enoyl]-2-methylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 172547492) has the molecular formula C52H53F4N15O3 and a molecular weight of 1012.09 g/mol. Its IUPAC name is 4-[(2S)-4-[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-enoyl]-2-methylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name4-[(2S)-4-[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-enoyl]-2-methylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID172547492
Molecular FormulaC52H53F4N15O3
Molecular Weight1012.09 g/mol
Exact Mass1011.44
IUPAC Name4-[(2S)-4-[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-enoyl]-2-methylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=C(Cn1c(CNc2nc(N3CCN(C)CC3)nc3c(C4CC4)cnn23)nc2c(F)c(F)ccc21)C(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1
InChIInChI=1S/C52H53F4N15O3/c1-27(2)42-45(28(3)14-15-57-42)70-47-32(22-36(55)43(61-47)40-34(53)8-7-9-38(40)72)46(63-52(70)74)68-21-20-67(26-30(68)5)49(73)29(4)25-69-37-13-12-35(54)41(56)44(37)60-39(69)24-58-50-64-51(66-18-16-65(6)17-19-66)62-48-33(31-10-11-31)23-59-71(48)50/h7-9,12-15,22-23,27,30-31,72H,4,10-11,16-21,24-26H2,1-3,5-6H3,(H,58,62,64)/t30-/m0/s1
InChIKeyWOLYBSYETMITTC-PMERELPUSA-N
XLogP6.86
TPSA183.86 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001012.09
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 4-[(2S)-4-[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-enoyl]-2-methylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one with MolForge

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Related Compounds

N-[3-(6-aminopyridazin-3-yl)prop-2-ynyl]-2-[3,5-bis(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)acetamide;6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
CID 172053146
1-[2-[[4-Amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]piperidine-4-carboxamide
CID 90344788
3-[4-amino-1-[[4-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 90344958
3-[4-Amino-1-[[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 90345012
4-[2-[[4-Amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-one
CID 90345336
3-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-5-methylbenzamide
CID 90345361
3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-4-[[methyl(pyridin-4-yl)amino]methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 118140466
3-[(3R)-3-[[5-fluoro-6-[4-[(5-fluoro-2-hydroxyphenyl)methylamino]piperidin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 118140467
1-[2-[1-[4-Amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-4-methylpiperazin-2-one
CID 118573065
6-[2-[1-[4-Amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-2-[2-(4-methylpiperazin-1-yl)ethyl]pyridazin-3-one
CID 118573102
N-(3-fluoro-5-methyl-2-pyridinyl)-1-[[6-methyl-5-[[5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazin-2-yl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide
CID 123467870
7,8-dimethyl-N-[2-methyl-6-[[3-(pyrazin-2-ylcarbamoyl)-6-[2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 123891714

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-4-[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-enoyl]-2-methylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 4-[(2S)-4-[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-enoyl]-2-methylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (CID 172547492) is 4-[(2S)-4-[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-enoyl]-2-methylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 4-[(2S)-4-[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-enoyl]-2-methylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 4-[(2S)-4-[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-enoyl]-2-methylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is C=C(Cn1c(CNc2nc(N3CCN(C)CC3)nc3c(C4CC4)cnn23)nc2c(F)c(F)ccc21)C(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1.
What is the InChIKey of 4-[(2S)-4-[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-enoyl]-2-methylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is WOLYBSYETMITTC-PMERELPUSA-N. The full InChI is InChI=1S/C52H53F4N15O3/c1-27(2)42-45(28(3)14-15-57-42)70-47-32(22-36(55)43(61-47)40-34(53)8-7-9-38(40)72)46(63-52(70)74)68-21-20-67(26-30(68)5)49(73)29(4)25-69-37-13-12-35(54)41(56)44(37)60-39(69)24-58-50-64-51(66-18-16-65(6)17-19-66)62-48-33(31-10-11-31)23-59-71(48)50/h7-9,12-15,22-23,27,30-31,72H,4,10-11,16-21,24-26H2,1-3,5-6H3,(H,58,62,64)/t30-/m0/s1.
What are the key properties of 4-[(2S)-4-[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-enoyl]-2-methylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
4-[(2S)-4-[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-enoyl]-2-methylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 1012.09 g/mol, XLogP of 6.86, 12 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-4-[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-enoyl]-2-methylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 172547492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).