tert-butyl N-[4-[6-methyl-2,4-dioxo-1-[3-(2-pyridin-3-ylethynyl)phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamate

C32H33N5O4 — CID 143720063

IUPACtert-butyl N-[4-[6-methyl-2,4-dioxo-1-[3-(2-pyridin-3-ylethynyl)phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamate
SMILESCc1cnc2c(c1)c(=O)n(C1CCC(NC(=O)OC(C)(C)C)CC1)c(=O)n2-c1cccc(C#Cc2cccnc2)c1
InChIInChI=1S/C32H33N5O4/c1-21-17-27-28(34-19-21)36(26-9-5-7-22(18-26)10-11-23-8-6-16-33-20-23)31(40)37(29(27)38)25-14-12-24(13-15-25)35-30(39)41-32(2,3)4/h5-9,16-20,24-25H,12-15H2,1-4H3,(H,35,39)
InChIKeyWWSYGCMIQTVTDH-UHFFFAOYSA-N
MW551.65 g/mol
LogP4.66
Rot. Bonds3

About tert-butyl N-[4-[6-methyl-2,4-dioxo-1-[3-(2-pyridin-3-ylethynyl)phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamate

tert-butyl N-[4-[6-methyl-2,4-dioxo-1-[3-(2-pyridin-3-ylethynyl)phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamate (PubChem CID 143720063) has the molecular formula C32H33N5O4 and a molecular weight of 551.65 g/mol. Its IUPAC name is tert-butyl N-[4-[6-methyl-2,4-dioxo-1-[3-(2-pyridin-3-ylethynyl)phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[6-methyl-2,4-dioxo-1-[3-(2-pyridin-3-ylethynyl)phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamate
PubChem CID143720063
Molecular FormulaC32H33N5O4
Molecular Weight551.65 g/mol
Exact Mass551.25
IUPAC Nametert-butyl N-[4-[6-methyl-2,4-dioxo-1-[3-(2-pyridin-3-ylethynyl)phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamate
SMILESCc1cnc2c(c1)c(=O)n(C1CCC(NC(=O)OC(C)(C)C)CC1)c(=O)n2-c1cccc(C#Cc2cccnc2)c1
InChIInChI=1S/C32H33N5O4/c1-21-17-27-28(34-19-21)36(26-9-5-7-22(18-26)10-11-23-8-6-16-33-20-23)31(40)37(29(27)38)25-14-12-24(13-15-25)35-30(39)41-32(2,3)4/h5-9,16-20,24-25H,12-15H2,1-4H3,(H,35,39)
InChIKeyWWSYGCMIQTVTDH-UHFFFAOYSA-N
XLogP4.66
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.65
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[6-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate
CID 66823935
3-(4-aminocyclohexyl)-1-(3-iodophenyl)-6-methylpyrido[2,3-d]pyrimidine-2,4-dione
CID 143720146
methyl 3-[6-fluoro-3-[4-(2-methylpropanoylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate
CID 15952984
tert-butyl N-[2-[[3-[3-[4-[[(Z)-2-amino-3-(2H-pyridin-1-yl)prop-2-enoyl]amino]cyclohexyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoyl]amino]ethyl]carbamate
CID 143720249
N-cyclopropyl-4-oxo-1-[3-(2-pyridin-3-ylethynyl)phenyl]-1,8-naphthyridine-3-carboxamide
CID 10136016
[4-[6-fluoro-1-[3-(2-formyl-5-hydroxyphenyl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamic acid
CID 87468065
methyl 3-[[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamoyl]benzoate
CID 15952373
tert-butyl N-[(3S)-1-pyridin-3-ylpyrrolidin-3-yl]carbamate
CID 131747678
(2R)-N-[4-[6-fluoro-1-(3-methylsulfonylphenyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-2-hydroxy-2-phenylacetamide
CID 15952670
6-methyl-3-[4-(methylamino)cyclohexyl]-1-[3-[2-(morpholin-4-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 143720245
[4-[3-[6-fluoro-3-[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]phenyl]methyl N-tert-butylcarbamate
CID 123541773
tert-butyl N-[3-hydroxy-3-[3-(2-pyridin-3-ylethynyl)phenyl]propyl]carbamate
CID 140653254

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[6-methyl-2,4-dioxo-1-[3-(2-pyridin-3-ylethynyl)phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[6-methyl-2,4-dioxo-1-[3-(2-pyridin-3-ylethynyl)phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamate (CID 143720063) is tert-butyl N-[4-[6-methyl-2,4-dioxo-1-[3-(2-pyridin-3-ylethynyl)phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[6-methyl-2,4-dioxo-1-[3-(2-pyridin-3-ylethynyl)phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[6-methyl-2,4-dioxo-1-[3-(2-pyridin-3-ylethynyl)phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamate is Cc1cnc2c(c1)c(=O)n(C1CCC(NC(=O)OC(C)(C)C)CC1)c(=O)n2-c1cccc(C#Cc2cccnc2)c1.
What is the InChIKey of tert-butyl N-[4-[6-methyl-2,4-dioxo-1-[3-(2-pyridin-3-ylethynyl)phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamate?
The InChIKey is WWSYGCMIQTVTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O4/c1-21-17-27-28(34-19-21)36(26-9-5-7-22(18-26)10-11-23-8-6-16-33-20-23)31(40)37(29(27)38)25-14-12-24(13-15-25)35-30(39)41-32(2,3)4/h5-9,16-20,24-25H,12-15H2,1-4H3,(H,35,39).
What are the key properties of tert-butyl N-[4-[6-methyl-2,4-dioxo-1-[3-(2-pyridin-3-ylethynyl)phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamate?
tert-butyl N-[4-[6-methyl-2,4-dioxo-1-[3-(2-pyridin-3-ylethynyl)phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamate has a molecular weight of 551.65 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[6-methyl-2,4-dioxo-1-[3-(2-pyridin-3-ylethynyl)phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamate is sourced from PubChem (CID 143720063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).