6-(6-amino-3-pyridinyl)-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(2-fluoro-3-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione

C28H24F3N5O3S — CID 166067611

IUPAC6-(6-amino-3-pyridinyl)-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(2-fluoro-3-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1cccc(-n2c(=O)c3c(CN(C)C)c(-c4ccc(N)nc4)sc3n(Cc3c(F)cccc3F)c2=O)c1F
InChIInChI=1S/C28H24F3N5O3S/c1-34(2)13-17-23-26(37)36(20-8-5-9-21(39-3)24(20)31)28(38)35(14-16-18(29)6-4-7-19(16)30)27(23)40-25(17)15-10-11-22(32)33-12-15/h4-12H,13-14H2,1-3H3,(H2,32,33)
InChIKeyDCDFUZCIMQIJRE-UHFFFAOYSA-N
MW567.59 g/mol
LogP4.39
Rot. Bonds7

About 6-(6-amino-3-pyridinyl)-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(2-fluoro-3-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione

6-(6-amino-3-pyridinyl)-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(2-fluoro-3-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 166067611) has the molecular formula C28H24F3N5O3S and a molecular weight of 567.59 g/mol. Its IUPAC name is 6-(6-amino-3-pyridinyl)-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(2-fluoro-3-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(6-amino-3-pyridinyl)-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(2-fluoro-3-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID166067611
Molecular FormulaC28H24F3N5O3S
Molecular Weight567.59 g/mol
Exact Mass567.16
IUPAC Name6-(6-amino-3-pyridinyl)-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(2-fluoro-3-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1cccc(-n2c(=O)c3c(CN(C)C)c(-c4ccc(N)nc4)sc3n(Cc3c(F)cccc3F)c2=O)c1F
InChIInChI=1S/C28H24F3N5O3S/c1-34(2)13-17-23-26(37)36(20-8-5-9-21(39-3)24(20)31)28(38)35(14-16-18(29)6-4-7-19(16)30)27(23)40-25(17)15-10-11-22(32)33-12-15/h4-12H,13-14H2,1-3H3,(H2,32,33)
InChIKeyDCDFUZCIMQIJRE-UHFFFAOYSA-N
XLogP4.39
TPSA95.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.59
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(6-amino-3-pyridinyl)-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(2-fluoro-3-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(6-amino-3-pyridinyl)-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(2-fluoro-3-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione (CID 166067611) is 6-(6-amino-3-pyridinyl)-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(2-fluoro-3-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(6-amino-3-pyridinyl)-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(2-fluoro-3-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(6-amino-3-pyridinyl)-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(2-fluoro-3-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione is COc1cccc(-n2c(=O)c3c(CN(C)C)c(-c4ccc(N)nc4)sc3n(Cc3c(F)cccc3F)c2=O)c1F.
What is the InChIKey of 6-(6-amino-3-pyridinyl)-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(2-fluoro-3-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is DCDFUZCIMQIJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O3S/c1-34(2)13-17-23-26(37)36(20-8-5-9-21(39-3)24(20)31)28(38)35(14-16-18(29)6-4-7-19(16)30)27(23)40-25(17)15-10-11-22(32)33-12-15/h4-12H,13-14H2,1-3H3,(H2,32,33).
What are the key properties of 6-(6-amino-3-pyridinyl)-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(2-fluoro-3-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione?
6-(6-amino-3-pyridinyl)-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(2-fluoro-3-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 567.59 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-amino-3-pyridinyl)-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(2-fluoro-3-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 166067611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).