1-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3,3-difluorobutyl]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione

C25H32ClF3N4O3Si — CID 156678384

IUPAC1-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3,3-difluorobutyl]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione
SMILESCC(C)c1nccc(CCC(F)(F)CO[Si](C)(C)C(C)(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21
InChIInChI=1S/C25H32ClF3N4O3Si/c1-14(2)18-19(33-21-16(22(34)32-23(33)35)12-17(27)20(26)31-21)15(9-11-30-18)8-10-25(28,29)13-36-37(6,7)24(3,4)5/h9,11-12,14H,8,10,13H2,1-7H3,(H,32,34,35)
InChIKeyYWLVQTKLRCGKGX-UHFFFAOYSA-N
MW557.09 g/mol
LogP5.97
Rot. Bonds8

About 1-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3,3-difluorobutyl]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione

1-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3,3-difluorobutyl]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 156678384) has the molecular formula C25H32ClF3N4O3Si and a molecular weight of 557.09 g/mol. Its IUPAC name is 1-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3,3-difluorobutyl]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3,3-difluorobutyl]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID156678384
Molecular FormulaC25H32ClF3N4O3Si
Molecular Weight557.09 g/mol
Exact Mass556.19
IUPAC Name1-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3,3-difluorobutyl]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione
SMILESCC(C)c1nccc(CCC(F)(F)CO[Si](C)(C)C(C)(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21
InChIInChI=1S/C25H32ClF3N4O3Si/c1-14(2)18-19(33-21-16(22(34)32-23(33)35)12-17(27)20(26)31-21)15(9-11-30-18)8-10-25(28,29)13-36-37(6,7)24(3,4)5/h9,11-12,14H,8,10,13H2,1-7H3,(H,32,34,35)
InChIKeyYWLVQTKLRCGKGX-UHFFFAOYSA-N
XLogP5.97
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.09
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3,3-difluorobutyl]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3,3-difluorobutyl]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione (CID 156678384) is 1-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3,3-difluorobutyl]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3,3-difluorobutyl]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3,3-difluorobutyl]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione is CC(C)c1nccc(CCC(F)(F)CO[Si](C)(C)C(C)(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21.
What is the InChIKey of 1-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3,3-difluorobutyl]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is YWLVQTKLRCGKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClF3N4O3Si/c1-14(2)18-19(33-21-16(22(34)32-23(33)35)12-17(27)20(26)31-21)15(9-11-30-18)8-10-25(28,29)13-36-37(6,7)24(3,4)5/h9,11-12,14H,8,10,13H2,1-7H3,(H,32,34,35).
What are the key properties of 1-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3,3-difluorobutyl]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione?
1-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3,3-difluorobutyl]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 557.09 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3,3-difluorobutyl]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 156678384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).