4-[tert-butyl(dimethyl)silyl]oxy-3-(3-chloro-4-fluorophenyl)-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one

C26H38ClFN4O2Si — CID 140626490

IUPAC4-[tert-butyl(dimethyl)silyl]oxy-3-(3-chloro-4-fluorophenyl)-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one
SMILESCC(C)Nc1ncc2c(n1)CN(C(=O)CC(CO[Si](C)(C)C(C)(C)C)c1ccc(F)c(Cl)c1)CC2
InChIInChI=1S/C26H38ClFN4O2Si/c1-17(2)30-25-29-14-19-10-11-32(15-23(19)31-25)24(33)13-20(16-34-35(6,7)26(3,4)5)18-8-9-22(28)21(27)12-18/h8-9,12,14,17,20H,10-11,13,15-16H2,1-7H3,(H,29,30,31)
InChIKeyNUGZQMCBTYLZJS-UHFFFAOYSA-N
MW521.15 g/mol
LogP6.17
Rot. Bonds8

About 4-[tert-butyl(dimethyl)silyl]oxy-3-(3-chloro-4-fluorophenyl)-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one

4-[tert-butyl(dimethyl)silyl]oxy-3-(3-chloro-4-fluorophenyl)-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one (PubChem CID 140626490) has the molecular formula C26H38ClFN4O2Si and a molecular weight of 521.15 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-3-(3-chloro-4-fluorophenyl)-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one.

Molecular Properties

Compound Name4-[tert-butyl(dimethyl)silyl]oxy-3-(3-chloro-4-fluorophenyl)-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one
PubChem CID140626490
Molecular FormulaC26H38ClFN4O2Si
Molecular Weight521.15 g/mol
Exact Mass520.24
IUPAC Name4-[tert-butyl(dimethyl)silyl]oxy-3-(3-chloro-4-fluorophenyl)-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one
SMILESCC(C)Nc1ncc2c(n1)CN(C(=O)CC(CO[Si](C)(C)C(C)(C)C)c1ccc(F)c(Cl)c1)CC2
InChIInChI=1S/C26H38ClFN4O2Si/c1-17(2)30-25-29-14-19-10-11-32(15-23(19)31-25)24(33)13-20(16-34-35(6,7)26(3,4)5)18-8-9-22(28)21(27)12-18/h8-9,12,14,17,20H,10-11,13,15-16H2,1-7H3,(H,29,30,31)
InChIKeyNUGZQMCBTYLZJS-UHFFFAOYSA-N
XLogP6.17
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.15
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-3-(3-chloro-4-fluorophenyl)-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one?
The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-3-(3-chloro-4-fluorophenyl)-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one (CID 140626490) is 4-[tert-butyl(dimethyl)silyl]oxy-3-(3-chloro-4-fluorophenyl)-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one.
What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxy-3-(3-chloro-4-fluorophenyl)-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one?
The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-3-(3-chloro-4-fluorophenyl)-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one is CC(C)Nc1ncc2c(n1)CN(C(=O)CC(CO[Si](C)(C)C(C)(C)C)c1ccc(F)c(Cl)c1)CC2.
What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxy-3-(3-chloro-4-fluorophenyl)-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one?
The InChIKey is NUGZQMCBTYLZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38ClFN4O2Si/c1-17(2)30-25-29-14-19-10-11-32(15-23(19)31-25)24(33)13-20(16-34-35(6,7)26(3,4)5)18-8-9-22(28)21(27)12-18/h8-9,12,14,17,20H,10-11,13,15-16H2,1-7H3,(H,29,30,31).
What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxy-3-(3-chloro-4-fluorophenyl)-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one?
4-[tert-butyl(dimethyl)silyl]oxy-3-(3-chloro-4-fluorophenyl)-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one has a molecular weight of 521.15 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl(dimethyl)silyl]oxy-3-(3-chloro-4-fluorophenyl)-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one is sourced from PubChem (CID 140626490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).