1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)-3-[6-(2-oxopiperidin-1-yl)-2-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione

C32H28F2N6O5S — CID 155674051

IUPAC1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)-3-[6-(2-oxopiperidin-1-yl)-2-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCN(C)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1cccc(N3CCCCC3=O)n1)c(=O)n2Cc1c(F)cccc1F
InChIInChI=1S/C32H28F2N6O5S/c1-36(2)17-22-28-30(42)39(26-10-6-9-25(35-26)37-16-4-3-11-27(37)41)32(43)38(18-21-23(33)7-5-8-24(21)34)31(28)46-29(22)19-12-14-20(15-13-19)40(44)45/h5-10,12-15H,3-4,11,16-18H2,1-2H3
InChIKeyMDCUXEUJRKJMGJ-UHFFFAOYSA-N
MW646.68 g/mol
LogP5.09
Rot. Bonds8

About 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)-3-[6-(2-oxopiperidin-1-yl)-2-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione

1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)-3-[6-(2-oxopiperidin-1-yl)-2-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 155674051) has the molecular formula C32H28F2N6O5S and a molecular weight of 646.68 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)-3-[6-(2-oxopiperidin-1-yl)-2-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)-3-[6-(2-oxopiperidin-1-yl)-2-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID155674051
Molecular FormulaC32H28F2N6O5S
Molecular Weight646.68 g/mol
Exact Mass646.18
IUPAC Name1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)-3-[6-(2-oxopiperidin-1-yl)-2-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCN(C)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1cccc(N3CCCCC3=O)n1)c(=O)n2Cc1c(F)cccc1F
InChIInChI=1S/C32H28F2N6O5S/c1-36(2)17-22-28-30(42)39(26-10-6-9-25(35-26)37-16-4-3-11-27(37)41)32(43)38(18-21-23(33)7-5-8-24(21)34)31(28)46-29(22)19-12-14-20(15-13-19)40(44)45/h5-10,12-15H,3-4,11,16-18H2,1-2H3
InChIKeyMDCUXEUJRKJMGJ-UHFFFAOYSA-N
XLogP5.09
TPSA123.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.68
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)-3-[6-(2-oxopiperidin-1-yl)-2-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)-3-[6-(2-oxopiperidin-1-yl)-2-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione (CID 155674051) is 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)-3-[6-(2-oxopiperidin-1-yl)-2-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)-3-[6-(2-oxopiperidin-1-yl)-2-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)-3-[6-(2-oxopiperidin-1-yl)-2-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione is CN(C)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1cccc(N3CCCCC3=O)n1)c(=O)n2Cc1c(F)cccc1F.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)-3-[6-(2-oxopiperidin-1-yl)-2-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is MDCUXEUJRKJMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F2N6O5S/c1-36(2)17-22-28-30(42)39(26-10-6-9-25(35-26)37-16-4-3-11-27(37)41)32(43)38(18-21-23(33)7-5-8-24(21)34)31(28)46-29(22)19-12-14-20(15-13-19)40(44)45/h5-10,12-15H,3-4,11,16-18H2,1-2H3.
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)-3-[6-(2-oxopiperidin-1-yl)-2-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione?
1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)-3-[6-(2-oxopiperidin-1-yl)-2-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 646.68 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)-3-[6-(2-oxopiperidin-1-yl)-2-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 155674051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).