1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[(1-methyl-2-oxopyrrolidin-3-yl)methyl]amino]methyl]-3-(4-methylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea

C37H38F2N6O4S — CID 142270384

IUPAC1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[(1-methyl-2-oxopyrrolidin-3-yl)methyl]amino]methyl]-3-(4-methylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(-c2sc3c(c2CN(C)CC2CCN(C)C2=O)c(=O)n(-c2ccc(C)cc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIInChI=1S/C37H38F2N6O4S/c1-5-40-36(48)41-25-13-11-23(12-14-25)32-28(20-42(3)19-24-17-18-43(4)33(24)46)31-34(47)45(26-15-9-22(2)10-16-26)37(49)44(35(31)50-32)21-27-29(38)7-6-8-30(27)39/h6-16,24H,5,17-21H2,1-4H3,(H2,40,41,48)
InChIKeyKLAGFDOEZCKOFA-UHFFFAOYSA-N
MW700.81 g/mol
LogP5.57
Rot. Bonds10

About 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[(1-methyl-2-oxopyrrolidin-3-yl)methyl]amino]methyl]-3-(4-methylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea

1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[(1-methyl-2-oxopyrrolidin-3-yl)methyl]amino]methyl]-3-(4-methylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea (PubChem CID 142270384) has the molecular formula C37H38F2N6O4S and a molecular weight of 700.81 g/mol. Its IUPAC name is 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[(1-methyl-2-oxopyrrolidin-3-yl)methyl]amino]methyl]-3-(4-methylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea.

Molecular Properties

Compound Name1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[(1-methyl-2-oxopyrrolidin-3-yl)methyl]amino]methyl]-3-(4-methylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea
PubChem CID142270384
Molecular FormulaC37H38F2N6O4S
Molecular Weight700.81 g/mol
Exact Mass700.26
IUPAC Name1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[(1-methyl-2-oxopyrrolidin-3-yl)methyl]amino]methyl]-3-(4-methylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(-c2sc3c(c2CN(C)CC2CCN(C)C2=O)c(=O)n(-c2ccc(C)cc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIInChI=1S/C37H38F2N6O4S/c1-5-40-36(48)41-25-13-11-23(12-14-25)32-28(20-42(3)19-24-17-18-43(4)33(24)46)31-34(47)45(26-15-9-22(2)10-16-26)37(49)44(35(31)50-32)21-27-29(38)7-6-8-30(27)39/h6-16,24H,5,17-21H2,1-4H3,(H2,40,41,48)
InChIKeyKLAGFDOEZCKOFA-UHFFFAOYSA-N
XLogP5.57
TPSA108.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.81
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[(1-methyl-2-oxopyrrolidin-3-yl)methyl]amino]methyl]-3-(4-methylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[(1-methyl-2-oxopyrrolidin-3-yl)methyl]amino]methyl]-3-(4-methylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea?
The IUPAC name of 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[(1-methyl-2-oxopyrrolidin-3-yl)methyl]amino]methyl]-3-(4-methylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea (CID 142270384) is 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[(1-methyl-2-oxopyrrolidin-3-yl)methyl]amino]methyl]-3-(4-methylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea.
What is the SMILES notation for 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[(1-methyl-2-oxopyrrolidin-3-yl)methyl]amino]methyl]-3-(4-methylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea?
The canonical SMILES for 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[(1-methyl-2-oxopyrrolidin-3-yl)methyl]amino]methyl]-3-(4-methylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea is CCNC(=O)Nc1ccc(-c2sc3c(c2CN(C)CC2CCN(C)C2=O)c(=O)n(-c2ccc(C)cc2)c(=O)n3Cc2c(F)cccc2F)cc1.
What is the InChIKey of 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[(1-methyl-2-oxopyrrolidin-3-yl)methyl]amino]methyl]-3-(4-methylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea?
The InChIKey is KLAGFDOEZCKOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F2N6O4S/c1-5-40-36(48)41-25-13-11-23(12-14-25)32-28(20-42(3)19-24-17-18-43(4)33(24)46)31-34(47)45(26-15-9-22(2)10-16-26)37(49)44(35(31)50-32)21-27-29(38)7-6-8-30(27)39/h6-16,24H,5,17-21H2,1-4H3,(H2,40,41,48).
What are the key properties of 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[(1-methyl-2-oxopyrrolidin-3-yl)methyl]amino]methyl]-3-(4-methylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea?
1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[(1-methyl-2-oxopyrrolidin-3-yl)methyl]amino]methyl]-3-(4-methylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea has a molecular weight of 700.81 g/mol, XLogP of 5.57, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[(1-methyl-2-oxopyrrolidin-3-yl)methyl]amino]methyl]-3-(4-methylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea is sourced from PubChem (CID 142270384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).