3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide

C28H20F2N8O2S — CID 11948180

IUPAC3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide
SMILESCc1ccc(C(=O)Nc2nccs2)cc1-c1nc(NCc2ncc[nH]2)nc2c1ccc(=O)n2-c1c(F)cccc1F
InChIInChI=1S/C28H20F2N8O2S/c1-15-5-6-16(26(40)37-28-33-11-12-41-28)13-18(15)23-17-7-8-22(39)38(24-19(29)3-2-4-20(24)30)25(17)36-27(35-23)34-14-21-31-9-10-32-21/h2-13H,14H2,1H3,(H,31,32)(H,33,37,40)(H,34,35,36)
InChIKeyQFLCTTKLWCCUQA-UHFFFAOYSA-N
MW570.59 g/mol
LogP5.08
Rot. Bonds7

About 3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide

3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 11948180) has the molecular formula C28H20F2N8O2S and a molecular weight of 570.59 g/mol. Its IUPAC name is 3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide
PubChem CID11948180
Molecular FormulaC28H20F2N8O2S
Molecular Weight570.59 g/mol
Exact Mass570.14
IUPAC Name3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide
SMILESCc1ccc(C(=O)Nc2nccs2)cc1-c1nc(NCc2ncc[nH]2)nc2c1ccc(=O)n2-c1c(F)cccc1F
InChIInChI=1S/C28H20F2N8O2S/c1-15-5-6-16(26(40)37-28-33-11-12-41-28)13-18(15)23-17-7-8-22(39)38(24-19(29)3-2-4-20(24)30)25(17)36-27(35-23)34-14-21-31-9-10-32-21/h2-13H,14H2,1H3,(H,31,32)(H,33,37,40)(H,34,35,36)
InChIKeyQFLCTTKLWCCUQA-UHFFFAOYSA-N
XLogP5.08
TPSA130.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.59
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide (CID 11948180) is 3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide is Cc1ccc(C(=O)Nc2nccs2)cc1-c1nc(NCc2ncc[nH]2)nc2c1ccc(=O)n2-c1c(F)cccc1F.
What is the InChIKey of 3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is QFLCTTKLWCCUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F2N8O2S/c1-15-5-6-16(26(40)37-28-33-11-12-41-28)13-18(15)23-17-7-8-22(39)38(24-19(29)3-2-4-20(24)30)25(17)36-27(35-23)34-14-21-31-9-10-32-21/h2-13H,14H2,1H3,(H,31,32)(H,33,37,40)(H,34,35,36).
What are the key properties of 3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide?
3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 570.59 g/mol, XLogP of 5.08, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 11948180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).