tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-oxopiperidine-1-carboxylate

C38H38F2N4O6 — CID 160585000

IUPACtert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-oxopiperidine-1-carboxylate
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(C5CCCN(C(=O)OC(C)(C)C)C5=O)cc4)c3C2=O)c(OC)c1
InChIInChI=1S/C38H38F2N4O6/c1-38(2,3)50-37(47)44-17-7-8-26(35(44)45)23-13-11-22(12-14-23)18-29-33-30(42-34(41-29)32-27(39)9-6-10-28(32)40)21-43(36(33)46)20-24-15-16-25(48-4)19-31(24)49-5/h6,9-16,19,26H,7-8,17-18,20-21H2,1-5H3
InChIKeySNHUDOCIEGKGSW-UHFFFAOYSA-N
MW684.74 g/mol
LogP6.83
Rot. Bonds8

About tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-oxopiperidine-1-carboxylate

tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-oxopiperidine-1-carboxylate (PubChem CID 160585000) has the molecular formula C38H38F2N4O6 and a molecular weight of 684.74 g/mol. Its IUPAC name is tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-oxopiperidine-1-carboxylate
PubChem CID160585000
Molecular FormulaC38H38F2N4O6
Molecular Weight684.74 g/mol
Exact Mass684.28
IUPAC Nametert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-oxopiperidine-1-carboxylate
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(C5CCCN(C(=O)OC(C)(C)C)C5=O)cc4)c3C2=O)c(OC)c1
InChIInChI=1S/C38H38F2N4O6/c1-38(2,3)50-37(47)44-17-7-8-26(35(44)45)23-13-11-22(12-14-23)18-29-33-30(42-34(41-29)32-27(39)9-6-10-28(32)40)21-43(36(33)46)20-24-15-16-25(48-4)19-31(24)49-5/h6,9-16,19,26H,7-8,17-18,20-21H2,1-5H3
InChIKeySNHUDOCIEGKGSW-UHFFFAOYSA-N
XLogP6.83
TPSA111.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.74
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-oxopiperidine-1-carboxylate with MolForge

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Related Compounds

5-Benzyl-4-[4-(2,4-dimethoxybenzoyl)piperazin-1-YL]-2-(3-fluorophenyl)-6-methylpyrimidine
CID 45959318
4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-[(2,6-dimethoxyphenyl)methyl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide
CID 69937218
4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide
CID 69937808
(3R)-2-benzyl-3-[1-(4-carbamoyl-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylic acid
CID 90311562
(3R)-benzyl-3-(8-(2,4-dimethoxybenzylamino)-1-(4-carbamoyl-2-fluorophenyl)imidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate
CID 90311563
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(4-methylanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 118347802
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-oxopyrrolidin-3-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 118347811
tert-butyl 2-[4-[[6-[(2,4-dimethoxyphenyl)methyl]-2-[2-fluoro-6-(trifluoromethyl)phenyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate
CID 118347812
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(1,3-dimethyl-2-oxopyrrolidin-3-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 118347821
4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 118347824
tert-butyl N-[(3R)-1-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]piperidin-3-yl]carbamate
CID 118347825
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[3-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 118347912

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-oxopiperidine-1-carboxylate (CID 160585000) is tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-oxopiperidine-1-carboxylate is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(C5CCCN(C(=O)OC(C)(C)C)C5=O)cc4)c3C2=O)c(OC)c1.
What is the InChIKey of tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-oxopiperidine-1-carboxylate?
The InChIKey is SNHUDOCIEGKGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F2N4O6/c1-38(2,3)50-37(47)44-17-7-8-26(35(44)45)23-13-11-22(12-14-23)18-29-33-30(42-34(41-29)32-27(39)9-6-10-28(32)40)21-43(36(33)46)20-24-15-16-25(48-4)19-31(24)49-5/h6,9-16,19,26H,7-8,17-18,20-21H2,1-5H3.
What are the key properties of tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-oxopiperidine-1-carboxylate?
tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-oxopiperidine-1-carboxylate has a molecular weight of 684.74 g/mol, XLogP of 6.83, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-oxopiperidine-1-carboxylate is sourced from PubChem (CID 160585000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).