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

C34H49Cl2FN6O5Si — CID 156678331

IUPACtert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-chloro-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCC(C)c1ncc(Cl)c(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(F)c(Cl)nc21
InChIInChI=1S/C34H49Cl2FN6O5Si/c1-19(2)25-26(27(23(35)16-38-25)46-13-14-47-49(11,12)34(8,9)10)43-30-22(15-24(37)28(36)39-30)29(40-31(43)44)41-17-21(4)42(18-20(41)3)32(45)48-33(5,6)7/h15-16,19-21H,13-14,17-18H2,1-12H3/t20-,21+/m0/s1
InChIKeyPUQKDEZWCFYJTL-LEWJYISDSA-N
MW739.79 g/mol
LogP7.98
Rot. Bonds8

About tert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-chloro-2-propan-2-yl-3-pyridinyl]-7-chloro-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]-5-chloro-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 156678331) has the molecular formula C34H49Cl2FN6O5Si and a molecular weight of 739.79 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-chloro-2-propan-2-yl-3-pyridinyl]-7-chloro-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]-5-chloro-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID156678331
Molecular FormulaC34H49Cl2FN6O5Si
Molecular Weight739.79 g/mol
Exact Mass738.29
IUPAC Nametert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-chloro-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCC(C)c1ncc(Cl)c(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(F)c(Cl)nc21
InChIInChI=1S/C34H49Cl2FN6O5Si/c1-19(2)25-26(27(23(35)16-38-25)46-13-14-47-49(11,12)34(8,9)10)43-30-22(15-24(37)28(36)39-30)29(40-31(43)44)41-17-21(4)42(18-20(41)3)32(45)48-33(5,6)7/h15-16,19-21H,13-14,17-18H2,1-12H3/t20-,21+/m0/s1
InChIKeyPUQKDEZWCFYJTL-LEWJYISDSA-N
XLogP7.98
TPSA111.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.79
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-chloro-2-propan-2-yl-3-pyridinyl]-7-chloro-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]-5-chloro-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 156678331) is tert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-chloro-2-propan-2-yl-3-pyridinyl]-7-chloro-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]-5-chloro-2-propan-2-yl-3-pyridinyl]-7-chloro-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]-5-chloro-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is CC(C)c1ncc(Cl)c(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(F)c(Cl)nc21.
What is the InChIKey of tert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-chloro-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is PUQKDEZWCFYJTL-LEWJYISDSA-N. The full InChI is InChI=1S/C34H49Cl2FN6O5Si/c1-19(2)25-26(27(23(35)16-38-25)46-13-14-47-49(11,12)34(8,9)10)43-30-22(15-24(37)28(36)39-30)29(40-31(43)44)41-17-21(4)42(18-20(41)3)32(45)48-33(5,6)7/h15-16,19-21H,13-14,17-18H2,1-12H3/t20-,21+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-chloro-2-propan-2-yl-3-pyridinyl]-7-chloro-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]-5-chloro-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 739.79 g/mol, XLogP of 7.98, 8 rotatable bonds, 0 hydrogen bond donors, and 10 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]-5-chloro-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 156678331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).