tert-butyl N-[2-[[8-(2,6-difluorophenyl)-4-[5-[(4-fluorophenyl)carbamoyl]-2-methylphenyl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]ethyl]-N-methylcarbamate

C34H34F3N7O4 — CID 59208031

IUPACtert-butyl N-[2-[[8-(2,6-difluorophenyl)-4-[5-[(4-fluorophenyl)carbamoyl]-2-methylphenyl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]ethyl]-N-methylcarbamate
SMILESCc1ccc(C(=O)Nc2ccc(F)cc2)cc1-c1nc(NCCN(C)C(=O)OC(C)(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C34H34F3N7O4/c1-19-9-10-20(30(45)40-22-13-11-21(35)12-14-22)17-23(19)27-24-18-39-32(46)44(28-25(36)7-6-8-26(28)37)29(24)42-31(41-27)38-15-16-43(5)33(47)48-34(2,3)4/h6-14,17H,15-16,18H2,1-5H3,(H,39,46)(H,40,45)(H,38,41,42)
InChIKeyUICOQVWHBORWRD-UHFFFAOYSA-N
MW661.69 g/mol
LogP6.76
Rot. Bonds8

About tert-butyl N-[2-[[8-(2,6-difluorophenyl)-4-[5-[(4-fluorophenyl)carbamoyl]-2-methylphenyl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[8-(2,6-difluorophenyl)-4-[5-[(4-fluorophenyl)carbamoyl]-2-methylphenyl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]ethyl]-N-methylcarbamate (PubChem CID 59208031) has the molecular formula C34H34F3N7O4 and a molecular weight of 661.69 g/mol. Its IUPAC name is tert-butyl N-[2-[[8-(2,6-difluorophenyl)-4-[5-[(4-fluorophenyl)carbamoyl]-2-methylphenyl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[8-(2,6-difluorophenyl)-4-[5-[(4-fluorophenyl)carbamoyl]-2-methylphenyl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]ethyl]-N-methylcarbamate
PubChem CID59208031
Molecular FormulaC34H34F3N7O4
Molecular Weight661.69 g/mol
Exact Mass661.26
IUPAC Nametert-butyl N-[2-[[8-(2,6-difluorophenyl)-4-[5-[(4-fluorophenyl)carbamoyl]-2-methylphenyl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]ethyl]-N-methylcarbamate
SMILESCc1ccc(C(=O)Nc2ccc(F)cc2)cc1-c1nc(NCCN(C)C(=O)OC(C)(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C34H34F3N7O4/c1-19-9-10-20(30(45)40-22-13-11-21(35)12-14-22)17-23(19)27-24-18-39-32(46)44(28-25(36)7-6-8-26(28)37)29(24)42-31(41-27)38-15-16-43(5)33(47)48-34(2,3)4/h6-14,17H,15-16,18H2,1-5H3,(H,39,46)(H,40,45)(H,38,41,42)
InChIKeyUICOQVWHBORWRD-UHFFFAOYSA-N
XLogP6.76
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.69
LogP ≤ 56.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-[[8-(2,6-difluorophenyl)-4-[5-[(4-fluorophenyl)carbamoyl]-2-methylphenyl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]ethyl]-N-methylcarbamate with MolForge

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Related Compounds

2-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide
CID 11331363
N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-methylphenyl)benzoyl]amino]quinoline-6-carboxamide
CID 71449290
2-[[2-(4-ethylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide
CID 71452903
N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propan-2-ylphenyl)benzoyl]amino]quinoline-6-carboxamide
CID 71452904
N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide
CID 71458256
N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propylphenyl)benzoyl]amino]quinoline-6-carboxamide
CID 71458257
3-[8-(2,6-difluorophenyl)-7-oxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide
CID 11949536
1-[3-[[6-[4-[4-(2-Fluorobenzoyl)piperazine-1-carbonyl]phenyl]pyrimidin-4-yl]amino]phenyl]ethanone
CID 118722072
6-[5-Fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-3,4-dihydroisoquinolin-1-one
CID 168288432
tert-butyl 2-(2-methyl-5-(3-(trifluoromethyl)benzamido)phenyl)-4-morpholino-5,6-dihydropyrido[3,4-d]pyrimidine-7(8H)-carboxylate
CID 90456262
N-[3-(difluoromethyl)phenyl]-3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylbenzamide
CID 117609639
N-[3-[8-(2,6-difluorophenyl)-2-[(4-fluoro-3-methylbenzoyl)-piperidin-4-ylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-4-fluoro-3-methylbenzamide
CID 44529354

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[8-(2,6-difluorophenyl)-4-[5-[(4-fluorophenyl)carbamoyl]-2-methylphenyl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[8-(2,6-difluorophenyl)-4-[5-[(4-fluorophenyl)carbamoyl]-2-methylphenyl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]ethyl]-N-methylcarbamate (CID 59208031) is tert-butyl N-[2-[[8-(2,6-difluorophenyl)-4-[5-[(4-fluorophenyl)carbamoyl]-2-methylphenyl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[8-(2,6-difluorophenyl)-4-[5-[(4-fluorophenyl)carbamoyl]-2-methylphenyl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[8-(2,6-difluorophenyl)-4-[5-[(4-fluorophenyl)carbamoyl]-2-methylphenyl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]ethyl]-N-methylcarbamate is Cc1ccc(C(=O)Nc2ccc(F)cc2)cc1-c1nc(NCCN(C)C(=O)OC(C)(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F.
What is the InChIKey of tert-butyl N-[2-[[8-(2,6-difluorophenyl)-4-[5-[(4-fluorophenyl)carbamoyl]-2-methylphenyl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]ethyl]-N-methylcarbamate?
The InChIKey is UICOQVWHBORWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F3N7O4/c1-19-9-10-20(30(45)40-22-13-11-21(35)12-14-22)17-23(19)27-24-18-39-32(46)44(28-25(36)7-6-8-26(28)37)29(24)42-31(41-27)38-15-16-43(5)33(47)48-34(2,3)4/h6-14,17H,15-16,18H2,1-5H3,(H,39,46)(H,40,45)(H,38,41,42).
What are the key properties of tert-butyl N-[2-[[8-(2,6-difluorophenyl)-4-[5-[(4-fluorophenyl)carbamoyl]-2-methylphenyl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[8-(2,6-difluorophenyl)-4-[5-[(4-fluorophenyl)carbamoyl]-2-methylphenyl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]ethyl]-N-methylcarbamate has a molecular weight of 661.69 g/mol, XLogP of 6.76, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[8-(2,6-difluorophenyl)-4-[5-[(4-fluorophenyl)carbamoyl]-2-methylphenyl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 59208031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).