[(2R,4S)-4-amino-1-[6-[4-[2-[6-fluoro-3-[2-(2-fluoro-6-methoxyphenyl)-6-[1-[6-(2-phenylethoxy)-2-pyridinyl]pyrazol-4-yl]pyrimidin-4-yl]-2-methoxyphenyl]pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-2-yl]methanol

C51H44F2N12O4 — CID 171517281

IUPAC[(2R,4S)-4-amino-1-[6-[4-[2-[6-fluoro-3-[2-(2-fluoro-6-methoxyphenyl)-6-[1-[6-(2-phenylethoxy)-2-pyridinyl]pyrazol-4-yl]pyrimidin-4-yl]-2-methoxyphenyl]pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-2-yl]methanol
SMILESCOc1cccc(F)c1-c1nc(-c2cnn(-c3cccc(OCCc4ccccc4)n3)c2)cc(-c2ccc(F)c(-c3nccc(-c4cnn(-c5cccc(N6C[C@@H](N)C[C@@H]6CO)n5)c4)n3)c2OC)n1
InChIInChI=1S/C51H44F2N12O4/c1-67-42-12-6-11-37(52)47(42)51-59-40(33-26-57-65(28-33)45-15-8-16-46(62-45)69-22-20-31-9-4-3-5-10-31)24-41(60-51)36-17-18-38(53)48(49(36)68-2)50-55-21-19-39(58-50)32-25-56-64(27-32)44-14-7-13-43(61-44)63-29-34(54)23-35(63)30-66/h3-19,21,24-28,34-35,66H,20,22-23,29-30,54H2,1-2H3/t34-,35+/m0/s1
InChIKeyZEHMJPUUCCHGMP-OIDHKYIRSA-N
MW926.99 g/mol
LogP7.58
Rot. Bonds15

About [(2R,4S)-4-amino-1-[6-[4-[2-[6-fluoro-3-[2-(2-fluoro-6-methoxyphenyl)-6-[1-[6-(2-phenylethoxy)-2-pyridinyl]pyrazol-4-yl]pyrimidin-4-yl]-2-methoxyphenyl]pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-2-yl]methanol

[(2R,4S)-4-amino-1-[6-[4-[2-[6-fluoro-3-[2-(2-fluoro-6-methoxyphenyl)-6-[1-[6-(2-phenylethoxy)-2-pyridinyl]pyrazol-4-yl]pyrimidin-4-yl]-2-methoxyphenyl]pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-2-yl]methanol (PubChem CID 171517281) has the molecular formula C51H44F2N12O4 and a molecular weight of 926.99 g/mol. Its IUPAC name is [(2R,4S)-4-amino-1-[6-[4-[2-[6-fluoro-3-[2-(2-fluoro-6-methoxyphenyl)-6-[1-[6-(2-phenylethoxy)-2-pyridinyl]pyrazol-4-yl]pyrimidin-4-yl]-2-methoxyphenyl]pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2R,4S)-4-amino-1-[6-[4-[2-[6-fluoro-3-[2-(2-fluoro-6-methoxyphenyl)-6-[1-[6-(2-phenylethoxy)-2-pyridinyl]pyrazol-4-yl]pyrimidin-4-yl]-2-methoxyphenyl]pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-2-yl]methanol
PubChem CID171517281
Molecular FormulaC51H44F2N12O4
Molecular Weight926.99 g/mol
Exact Mass926.36
IUPAC Name[(2R,4S)-4-amino-1-[6-[4-[2-[6-fluoro-3-[2-(2-fluoro-6-methoxyphenyl)-6-[1-[6-(2-phenylethoxy)-2-pyridinyl]pyrazol-4-yl]pyrimidin-4-yl]-2-methoxyphenyl]pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-2-yl]methanol
SMILESCOc1cccc(F)c1-c1nc(-c2cnn(-c3cccc(OCCc4ccccc4)n3)c2)cc(-c2ccc(F)c(-c3nccc(-c4cnn(-c5cccc(N6C[C@@H](N)C[C@@H]6CO)n5)c4)n3)c2OC)n1
InChIInChI=1S/C51H44F2N12O4/c1-67-42-12-6-11-37(52)47(42)51-59-40(33-26-57-65(28-33)45-15-8-16-46(62-45)69-22-20-31-9-4-3-5-10-31)24-41(60-51)36-17-18-38(53)48(49(36)68-2)50-55-21-19-39(58-50)32-25-56-64(27-32)44-14-7-13-43(61-44)63-29-34(54)23-35(63)30-66/h3-19,21,24-28,34-35,66H,20,22-23,29-30,54H2,1-2H3/t34-,35+/m0/s1
InChIKeyZEHMJPUUCCHGMP-OIDHKYIRSA-N
XLogP7.58
TPSA190.16 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500926.99
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze [(2R,4S)-4-amino-1-[6-[4-[2-[6-fluoro-3-[2-(2-fluoro-6-methoxyphenyl)-6-[1-[6-(2-phenylethoxy)-2-pyridinyl]pyrazol-4-yl]pyrimidin-4-yl]-2-methoxyphenyl]pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-2-yl]methanol with MolForge

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Related Compounds

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2-Ethoxy-4-[5-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-5-(2-methoxy-4-pyridinyl)-1-piperidin-4-ylimidazol-2-yl]-3-piperidin-4-ylimidazol-4-yl]pyrimidine
CID 57118194
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CID 68456191
2-[4-[4-[4-Amino-3-[1-[[2-(difluoromethoxy)phenyl]methyl]indol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethanol
CID 68456228
2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-4-N,6-N-di(pyrimidin-4-yl)pyrimidine-4,6-diamine
CID 86567958
3,7-diamino-1-(N-[3-(2,6-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-fluoroanilino)-3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-1-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]heptan-2-ol
CID 87762517
3-[4-Amino-1-[[5-methyl-4-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]oxypyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 90345023
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CID 90940313
[(2S)-1-[[2-[1-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]piperidin-4-yl]oxy-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-2-yl]methanol
CID 117925303
[(2R)-1-[[2-[1-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]piperidin-4-yl]oxy-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-2-yl]methanol
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6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-N-[(3R)-piperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-amine
CID 118140380

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-amino-1-[6-[4-[2-[6-fluoro-3-[2-(2-fluoro-6-methoxyphenyl)-6-[1-[6-(2-phenylethoxy)-2-pyridinyl]pyrazol-4-yl]pyrimidin-4-yl]-2-methoxyphenyl]pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2R,4S)-4-amino-1-[6-[4-[2-[6-fluoro-3-[2-(2-fluoro-6-methoxyphenyl)-6-[1-[6-(2-phenylethoxy)-2-pyridinyl]pyrazol-4-yl]pyrimidin-4-yl]-2-methoxyphenyl]pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-2-yl]methanol (CID 171517281) is [(2R,4S)-4-amino-1-[6-[4-[2-[6-fluoro-3-[2-(2-fluoro-6-methoxyphenyl)-6-[1-[6-(2-phenylethoxy)-2-pyridinyl]pyrazol-4-yl]pyrimidin-4-yl]-2-methoxyphenyl]pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2R,4S)-4-amino-1-[6-[4-[2-[6-fluoro-3-[2-(2-fluoro-6-methoxyphenyl)-6-[1-[6-(2-phenylethoxy)-2-pyridinyl]pyrazol-4-yl]pyrimidin-4-yl]-2-methoxyphenyl]pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2R,4S)-4-amino-1-[6-[4-[2-[6-fluoro-3-[2-(2-fluoro-6-methoxyphenyl)-6-[1-[6-(2-phenylethoxy)-2-pyridinyl]pyrazol-4-yl]pyrimidin-4-yl]-2-methoxyphenyl]pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-2-yl]methanol is COc1cccc(F)c1-c1nc(-c2cnn(-c3cccc(OCCc4ccccc4)n3)c2)cc(-c2ccc(F)c(-c3nccc(-c4cnn(-c5cccc(N6C[C@@H](N)C[C@@H]6CO)n5)c4)n3)c2OC)n1.
What is the InChIKey of [(2R,4S)-4-amino-1-[6-[4-[2-[6-fluoro-3-[2-(2-fluoro-6-methoxyphenyl)-6-[1-[6-(2-phenylethoxy)-2-pyridinyl]pyrazol-4-yl]pyrimidin-4-yl]-2-methoxyphenyl]pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-2-yl]methanol?
The InChIKey is ZEHMJPUUCCHGMP-OIDHKYIRSA-N. The full InChI is InChI=1S/C51H44F2N12O4/c1-67-42-12-6-11-37(52)47(42)51-59-40(33-26-57-65(28-33)45-15-8-16-46(62-45)69-22-20-31-9-4-3-5-10-31)24-41(60-51)36-17-18-38(53)48(49(36)68-2)50-55-21-19-39(58-50)32-25-56-64(27-32)44-14-7-13-43(61-44)63-29-34(54)23-35(63)30-66/h3-19,21,24-28,34-35,66H,20,22-23,29-30,54H2,1-2H3/t34-,35+/m0/s1.
What are the key properties of [(2R,4S)-4-amino-1-[6-[4-[2-[6-fluoro-3-[2-(2-fluoro-6-methoxyphenyl)-6-[1-[6-(2-phenylethoxy)-2-pyridinyl]pyrazol-4-yl]pyrimidin-4-yl]-2-methoxyphenyl]pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-2-yl]methanol?
[(2R,4S)-4-amino-1-[6-[4-[2-[6-fluoro-3-[2-(2-fluoro-6-methoxyphenyl)-6-[1-[6-(2-phenylethoxy)-2-pyridinyl]pyrazol-4-yl]pyrimidin-4-yl]-2-methoxyphenyl]pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-2-yl]methanol has a molecular weight of 926.99 g/mol, XLogP of 7.58, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-amino-1-[6-[4-[2-[6-fluoro-3-[2-(2-fluoro-6-methoxyphenyl)-6-[1-[6-(2-phenylethoxy)-2-pyridinyl]pyrazol-4-yl]pyrimidin-4-yl]-2-methoxyphenyl]pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 171517281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).