tert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-7-(3,6-difluoro-2-hydroxyphenyl)-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C37H46ClF3N6O6Si — CID 156678360

IUPACtert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-7-(3,6-difluoro-2-hydroxyphenyl)-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2nc(=O)n(-c3c(OCCO[Si](C)(C)C(C)(C)C)ccnc3Cl)c3nc(-c4c(F)ccc(F)c4O)c(F)cc23)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C37H46ClF3N6O6Si/c1-20-19-46(35(50)53-36(3,4)5)21(2)18-45(20)32-22-17-25(41)28(27-23(39)11-12-24(40)30(27)48)43-33(22)47(34(49)44-32)29-26(13-14-42-31(29)38)51-15-16-52-54(9,10)37(6,7)8/h11-14,17,20-21,48H,15-16,18-19H2,1-10H3/t20-,21+/m0/s1
InChIKeyQVBLBGHXKMADOY-LEWJYISDSA-N
MW791.34 g/mol
LogP7.85
Rot. Bonds8

About tert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-7-(3,6-difluoro-2-hydroxyphenyl)-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-7-(3,6-difluoro-2-hydroxyphenyl)-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 156678360) has the molecular formula C37H46ClF3N6O6Si and a molecular weight of 791.34 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-7-(3,6-difluoro-2-hydroxyphenyl)-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-7-(3,6-difluoro-2-hydroxyphenyl)-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID156678360
Molecular FormulaC37H46ClF3N6O6Si
Molecular Weight791.34 g/mol
Exact Mass790.29
IUPAC Nametert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-7-(3,6-difluoro-2-hydroxyphenyl)-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2nc(=O)n(-c3c(OCCO[Si](C)(C)C(C)(C)C)ccnc3Cl)c3nc(-c4c(F)ccc(F)c4O)c(F)cc23)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C37H46ClF3N6O6Si/c1-20-19-46(35(50)53-36(3,4)5)21(2)18-45(20)32-22-17-25(41)28(27-23(39)11-12-24(40)30(27)48)43-33(22)47(34(49)44-32)29-26(13-14-42-31(29)38)51-15-16-52-54(9,10)37(6,7)8/h11-14,17,20-21,48H,15-16,18-19H2,1-10H3/t20-,21+/m0/s1
InChIKeyQVBLBGHXKMADOY-LEWJYISDSA-N
XLogP7.85
TPSA132.14 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.34
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Calderasib
CID 156295589
20-chloro-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-10,10,17-trifluoro-3-propan-2-yl-8,12-dioxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one
CID 156295446
19-chloro-9,9,10,10-tetradeuterio-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-15,16-difluoro-3-propan-2-yl-8,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one
CID 164615795
20-chloro-10,10,17-trifluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one
CID 164613004
18-chloro-21-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-15-fluoro-3-propan-2-yl-10-oxa-1,4,22,25-tetrazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,21,24-decaen-23-one
CID 156295569
US20240043448, Example 15a
CID 156295447
US20240043448, Example 1a
CID 156295478
22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-13,16-difluoro-19-methyl-3-propan-2-yl-8,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18(26),19,21(25),22-decaen-24-one
CID 156295566
US20240043448, Example 64
CID 170041916
US20240043448, Example 67
CID 170041918
22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-14,16,19-trifluoro-3-propan-2-yl-8,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one
CID 178299474
US20240043448, Example 83
CID 156295433

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-7-(3,6-difluoro-2-hydroxyphenyl)-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-7-(3,6-difluoro-2-hydroxyphenyl)-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 156678360) is tert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-7-(3,6-difluoro-2-hydroxyphenyl)-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-7-(3,6-difluoro-2-hydroxyphenyl)-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-7-(3,6-difluoro-2-hydroxyphenyl)-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(c2nc(=O)n(-c3c(OCCO[Si](C)(C)C(C)(C)C)ccnc3Cl)c3nc(-c4c(F)ccc(F)c4O)c(F)cc23)[C@@H](C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-7-(3,6-difluoro-2-hydroxyphenyl)-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is QVBLBGHXKMADOY-LEWJYISDSA-N. The full InChI is InChI=1S/C37H46ClF3N6O6Si/c1-20-19-46(35(50)53-36(3,4)5)21(2)18-45(20)32-22-17-25(41)28(27-23(39)11-12-24(40)30(27)48)43-33(22)47(34(49)44-32)29-26(13-14-42-31(29)38)51-15-16-52-54(9,10)37(6,7)8/h11-14,17,20-21,48H,15-16,18-19H2,1-10H3/t20-,21+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-7-(3,6-difluoro-2-hydroxyphenyl)-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-7-(3,6-difluoro-2-hydroxyphenyl)-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 791.34 g/mol, XLogP of 7.85, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-7-(3,6-difluoro-2-hydroxyphenyl)-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 156678360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).