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

C40H53ClF2N6O6Si — CID 156678380

IUPACtert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(3,6-difluoro-2-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCC(C)c1nccc(OCCO[Si](C)(C)C(C)(C)C)c1-n1c(=O)nc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(-c3c(F)ccc(F)c3O)nc21
InChIInChI=1S/C40H53ClF2N6O6Si/c1-22(2)31-33(29(15-16-44-31)53-17-18-54-56(11,12)40(8,9)10)49-36-25(19-26(41)32(45-36)30-27(42)13-14-28(43)34(30)50)35(46-37(49)51)47-20-24(4)48(21-23(47)3)38(52)55-39(5,6)7/h13-16,19,22-24,50H,17-18,20-21H2,1-12H3/t23-,24+/m0/s1
InChIKeyGAGZKCNXRDRRFW-BJKOFHAPSA-N
MW815.43 g/mol
LogP8.84
Rot. Bonds9

About tert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(3,6-difluoro-2-hydroxyphenyl)-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-propan-2-yl-3-pyridinyl]-6-chloro-7-(3,6-difluoro-2-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 156678380) has the molecular formula C40H53ClF2N6O6Si and a molecular weight of 815.43 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(3,6-difluoro-2-hydroxyphenyl)-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-propan-2-yl-3-pyridinyl]-6-chloro-7-(3,6-difluoro-2-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID156678380
Molecular FormulaC40H53ClF2N6O6Si
Molecular Weight815.43 g/mol
Exact Mass814.35
IUPAC Nametert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(3,6-difluoro-2-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCC(C)c1nccc(OCCO[Si](C)(C)C(C)(C)C)c1-n1c(=O)nc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(-c3c(F)ccc(F)c3O)nc21
InChIInChI=1S/C40H53ClF2N6O6Si/c1-22(2)31-33(29(15-16-44-31)53-17-18-54-56(11,12)40(8,9)10)49-36-25(19-26(41)32(45-36)30-27(42)13-14-28(43)34(30)50)35(46-37(49)51)47-20-24(4)48(21-23(47)3)38(52)55-39(5,6)7/h13-16,19,22-24,50H,17-18,20-21H2,1-12H3/t23-,24+/m0/s1
InChIKeyGAGZKCNXRDRRFW-BJKOFHAPSA-N
XLogP8.84
TPSA132.14 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.43
LogP ≤ 58.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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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
6-chloro-7-[2-(difluoromethoxy)phenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-ylpyridin-3-yl)pyrido[2,3-d]pyrimidin-2-one
CID 153292795
(M)-6-Chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoyl-piperazin-1-yl]-7-(3-fluoro-2-methoxy-phenyl)-1-(2-isopropyl-4-methyl-3-pyridyl)pyrido [2,3-d]pyrimidin-2-one
CID 153292810
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(3,6-difluoro-2-hydroxyphenyl)-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-propan-2-yl-3-pyridinyl]-6-chloro-7-(3,6-difluoro-2-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 156678380) is tert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(3,6-difluoro-2-hydroxyphenyl)-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-propan-2-yl-3-pyridinyl]-6-chloro-7-(3,6-difluoro-2-hydroxyphenyl)-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-propan-2-yl-3-pyridinyl]-6-chloro-7-(3,6-difluoro-2-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is CC(C)c1nccc(OCCO[Si](C)(C)C(C)(C)C)c1-n1c(=O)nc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(-c3c(F)ccc(F)c3O)nc21.
What is the InChIKey of tert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(3,6-difluoro-2-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is GAGZKCNXRDRRFW-BJKOFHAPSA-N. The full InChI is InChI=1S/C40H53ClF2N6O6Si/c1-22(2)31-33(29(15-16-44-31)53-17-18-54-56(11,12)40(8,9)10)49-36-25(19-26(41)32(45-36)30-27(42)13-14-28(43)34(30)50)35(46-37(49)51)47-20-24(4)48(21-23(47)3)38(52)55-39(5,6)7/h13-16,19,22-24,50H,17-18,20-21H2,1-12H3/t23-,24+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(3,6-difluoro-2-hydroxyphenyl)-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-propan-2-yl-3-pyridinyl]-6-chloro-7-(3,6-difluoro-2-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 815.43 g/mol, XLogP of 8.84, 9 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-propan-2-yl-3-pyridinyl]-6-chloro-7-(3,6-difluoro-2-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 156678380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).