tert-butyl N-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[6-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]oxy]propyl]carbamate

C33H42Cl2N6O5Si — CID 174058133

IUPACtert-butyl N-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[6-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]oxy]propyl]carbamate
SMILESCn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(O[C@@H](CNC(=O)OC(C)(C)C)CO[Si](C)(C)C(C)(C)C)cn3)nc21
InChIInChI=1S/C33H42Cl2N6O5Si/c1-32(2,3)46-31(43)38-18-22(19-44-47(8,9)33(4,5)6)45-21-13-14-26(36-17-21)39-30-37-16-20-15-23(29(42)41(7)28(20)40-30)27-24(34)11-10-12-25(27)35/h10-17,22H,18-19H2,1-9H3,(H,38,43)(H,36,37,39,40)/t22-/m0/s1
InChIKeyNSELPZUMZSHFKW-QFIPXVFZSA-N
MW701.73 g/mol
LogP7.73
Rot. Bonds10

About tert-butyl N-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[6-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]oxy]propyl]carbamate

tert-butyl N-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[6-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]oxy]propyl]carbamate (PubChem CID 174058133) has the molecular formula C33H42Cl2N6O5Si and a molecular weight of 701.73 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[6-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]oxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[6-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]oxy]propyl]carbamate
PubChem CID174058133
Molecular FormulaC33H42Cl2N6O5Si
Molecular Weight701.73 g/mol
Exact Mass700.24
IUPAC Nametert-butyl N-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[6-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]oxy]propyl]carbamate
SMILESCn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(O[C@@H](CNC(=O)OC(C)(C)C)CO[Si](C)(C)C(C)(C)C)cn3)nc21
InChIInChI=1S/C33H42Cl2N6O5Si/c1-32(2,3)46-31(43)38-18-22(19-44-47(8,9)33(4,5)6)45-21-13-14-26(36-17-21)39-30-37-16-20-15-23(29(42)41(7)28(20)40-30)27-24(34)11-10-12-25(27)35/h10-17,22H,18-19H2,1-9H3,(H,38,43)(H,36,37,39,40)/t22-/m0/s1
InChIKeyNSELPZUMZSHFKW-QFIPXVFZSA-N
XLogP7.73
TPSA129.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.73
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[6-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]oxy]propyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1R,3R)-3-[[6-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]oxy]cyclopentyl]carbamate
CID 175951418
6-(2,6-dichlorophenyl)-2-[3-(1-hydroxyethyl)anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 53348083
6-(2,6-dichlorophenyl)-2-[4-[2-[ethyl(methyl)amino]ethoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 167312582
6-(2,6-dichlorophenyl)-2-(4-hydroxyanilino)-8-methylpyrido[2,3-d]pyrimidin-7-one;ethane
CID 142923567
6-(2,6-dichlorophenyl)-8-methyl-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 10006987
2-[4-[(E)-2-aminoethenoxy]anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 90369679
4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-oxobutanoic acid
CID 11690310
6-(2,6-dichlorophenyl)-8-methyl-2-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pyrido[2,3-d]pyrimidin-7-one
CID 46186883
6-(2,6-dichlorophenyl)-2-[3-(ethoxymethyl)anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 142857829
6-(2,6-dichlorophenyl)-8-methyl-2-(4-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 135381980
6-(2-chlorophenyl)-8-methyl-2-(pyridin-2-ylamino)pyrido[2,3-d]pyrimidin-7-one
CID 135381982
6-(2,6-dichlorophenyl)-8-methyl-2-[(3-methylsulfanylphenyl)methylamino]pyrido[2,3-d]pyrimidin-7-one
CID 46934424

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[6-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]oxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[6-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]oxy]propyl]carbamate (CID 174058133) is tert-butyl N-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[6-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]oxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[6-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]oxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[6-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]oxy]propyl]carbamate is Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(O[C@@H](CNC(=O)OC(C)(C)C)CO[Si](C)(C)C(C)(C)C)cn3)nc21.
What is the InChIKey of tert-butyl N-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[6-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]oxy]propyl]carbamate?
The InChIKey is NSELPZUMZSHFKW-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H42Cl2N6O5Si/c1-32(2,3)46-31(43)38-18-22(19-44-47(8,9)33(4,5)6)45-21-13-14-26(36-17-21)39-30-37-16-20-15-23(29(42)41(7)28(20)40-30)27-24(34)11-10-12-25(27)35/h10-17,22H,18-19H2,1-9H3,(H,38,43)(H,36,37,39,40)/t22-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[6-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]oxy]propyl]carbamate?
tert-butyl N-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[6-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]oxy]propyl]carbamate has a molecular weight of 701.73 g/mol, XLogP of 7.73, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[6-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]oxy]propyl]carbamate is sourced from PubChem (CID 174058133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).