tert-butyl N-[1-[8-(2,6-difluorophenyl)-4-[5-[(4-fluorophenyl)carbamoyl]-2-methylphenyl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidin-4-yl]-N-methylcarbamate

C37H38F3N7O4 — CID 59208011

IUPACtert-butyl N-[1-[8-(2,6-difluorophenyl)-4-[5-[(4-fluorophenyl)carbamoyl]-2-methylphenyl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidin-4-yl]-N-methylcarbamate
SMILESCc1ccc(C(=O)Nc2ccc(F)cc2)cc1-c1nc(N2CCC(N(C)C(=O)OC(C)(C)C)CC2)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C37H38F3N7O4/c1-21-9-10-22(33(48)42-24-13-11-23(38)12-14-24)19-26(21)30-27-20-41-35(49)47(31-28(39)7-6-8-29(31)40)32(27)44-34(43-30)46-17-15-25(16-18-46)45(5)36(50)51-37(2,3)4/h6-14,19,25H,15-18,20H2,1-5H3,(H,41,49)(H,42,48)
InChIKeyNUXQBQRMWAKSGE-UHFFFAOYSA-N
MW701.75 g/mol
LogP7.32
Rot. Bonds6

About tert-butyl N-[1-[8-(2,6-difluorophenyl)-4-[5-[(4-fluorophenyl)carbamoyl]-2-methylphenyl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidin-4-yl]-N-methylcarbamate

tert-butyl N-[1-[8-(2,6-difluorophenyl)-4-[5-[(4-fluorophenyl)carbamoyl]-2-methylphenyl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidin-4-yl]-N-methylcarbamate (PubChem CID 59208011) has the molecular formula C37H38F3N7O4 and a molecular weight of 701.75 g/mol. Its IUPAC name is tert-butyl N-[1-[8-(2,6-difluorophenyl)-4-[5-[(4-fluorophenyl)carbamoyl]-2-methylphenyl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[8-(2,6-difluorophenyl)-4-[5-[(4-fluorophenyl)carbamoyl]-2-methylphenyl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidin-4-yl]-N-methylcarbamate
PubChem CID59208011
Molecular FormulaC37H38F3N7O4
Molecular Weight701.75 g/mol
Exact Mass701.29
IUPAC Nametert-butyl N-[1-[8-(2,6-difluorophenyl)-4-[5-[(4-fluorophenyl)carbamoyl]-2-methylphenyl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidin-4-yl]-N-methylcarbamate
SMILESCc1ccc(C(=O)Nc2ccc(F)cc2)cc1-c1nc(N2CCC(N(C)C(=O)OC(C)(C)C)CC2)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C37H38F3N7O4/c1-21-9-10-22(33(48)42-24-13-11-23(38)12-14-24)19-26(21)30-27-20-41-35(49)47(31-28(39)7-6-8-29(31)40)32(27)44-34(43-30)46-17-15-25(16-18-46)45(5)36(50)51-37(2,3)4/h6-14,19,25H,15-18,20H2,1-5H3,(H,41,49)(H,42,48)
InChIKeyNUXQBQRMWAKSGE-UHFFFAOYSA-N
XLogP7.32
TPSA120.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.75
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[1-[8-(2,6-difluorophenyl)-4-[5-[(4-fluorophenyl)carbamoyl]-2-methylphenyl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidin-4-yl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
4-methyl-3-[2-morpholin-4-yl-6-(3-oxomorpholin-4-yl)pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 86298087
3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 86298298
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-[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
4-[[[2-(dimethylamino)-6-methylquinazolin-4-yl]amino]methyl]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzamide
CID 56954141
N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-[[[6-methyl-2-(3-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]benzamide
CID 56954142
tert-butyl 4-[[1-methyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]piperidine-1-carboxylate
CID 127030490
N-[3-[1-cyclohexyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-4-methyl-3-(trifluoromethyl)benzamide
CID 145967106
6-[5-Fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-3,4-dihydroisoquinolin-1-one
CID 168297332
Ethyl 4-[4-[[4-[(4-fluorobenzoyl)amino]phenyl]methylamino]-6-methylquinazolin-2-yl]piperazine-1-carboxylate
CID 25024335

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[8-(2,6-difluorophenyl)-4-[5-[(4-fluorophenyl)carbamoyl]-2-methylphenyl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidin-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[8-(2,6-difluorophenyl)-4-[5-[(4-fluorophenyl)carbamoyl]-2-methylphenyl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidin-4-yl]-N-methylcarbamate (CID 59208011) is tert-butyl N-[1-[8-(2,6-difluorophenyl)-4-[5-[(4-fluorophenyl)carbamoyl]-2-methylphenyl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[8-(2,6-difluorophenyl)-4-[5-[(4-fluorophenyl)carbamoyl]-2-methylphenyl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidin-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[8-(2,6-difluorophenyl)-4-[5-[(4-fluorophenyl)carbamoyl]-2-methylphenyl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidin-4-yl]-N-methylcarbamate is Cc1ccc(C(=O)Nc2ccc(F)cc2)cc1-c1nc(N2CCC(N(C)C(=O)OC(C)(C)C)CC2)nc2c1CNC(=O)N2c1c(F)cccc1F.
What is the InChIKey of tert-butyl N-[1-[8-(2,6-difluorophenyl)-4-[5-[(4-fluorophenyl)carbamoyl]-2-methylphenyl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidin-4-yl]-N-methylcarbamate?
The InChIKey is NUXQBQRMWAKSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F3N7O4/c1-21-9-10-22(33(48)42-24-13-11-23(38)12-14-24)19-26(21)30-27-20-41-35(49)47(31-28(39)7-6-8-29(31)40)32(27)44-34(43-30)46-17-15-25(16-18-46)45(5)36(50)51-37(2,3)4/h6-14,19,25H,15-18,20H2,1-5H3,(H,41,49)(H,42,48).
What are the key properties of tert-butyl N-[1-[8-(2,6-difluorophenyl)-4-[5-[(4-fluorophenyl)carbamoyl]-2-methylphenyl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidin-4-yl]-N-methylcarbamate?
tert-butyl N-[1-[8-(2,6-difluorophenyl)-4-[5-[(4-fluorophenyl)carbamoyl]-2-methylphenyl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidin-4-yl]-N-methylcarbamate has a molecular weight of 701.75 g/mol, XLogP of 7.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[8-(2,6-difluorophenyl)-4-[5-[(4-fluorophenyl)carbamoyl]-2-methylphenyl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 59208011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).