2-[4-[[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]-N-ethylacetamide

C28H29ClFN5O3S — CID 178120783

About 2-[4-[[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]-N-ethylacetamide

2-[4-[[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]-N-ethylacetamide (PubChem CID 178120783) has the molecular formula C28H29ClFN5O3S and a molecular weight of 570.09 g/mol. Its IUPAC name is 2-[4-[[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]-N-ethylacetamide.

Molecular Properties

• Compound Name: 2-[4-[[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]-N-ethylacetamide
• PubChem CID: 178120783
• Molecular Formula: C28H29ClFN5O3S
• Molecular Weight: 570.09 g/mol
• Exact Mass: 569.17
• IUPAC Name: 2-[4-[[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]-N-ethylacetamide
• SMILES: CCNC(=O)Cc1ccc(Nc2nc(N3CC=C(c4ccc(Cl)cc4)CC3)nc3c2S(=O)(=O)CCC3)c(F)c1
• InChI: InChI=1S/C28H29ClFN5O3S/c1-2-31-25(36)17-18-5-10-23(22(30)16-18)32-27-26-24(4-3-15-39(26,37)38)33-28(34-27)35-13-11-20(12-14-35)19-6-8-21(29)9-7-19/h5-11,16H,2-4,12-15,17H2,1H3,(H,31,36)(H,32,33,34)
• InChIKey: SUYDZTICHCYAQX-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.09
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]-N-ethylacetamide?

The IUPAC name of 2-[4-[[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]-N-ethylacetamide (CID 178120783) is 2-[4-[[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]-N-ethylacetamide.

What is the SMILES notation for 2-[4-[[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]-N-ethylacetamide?

The canonical SMILES for 2-[4-[[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]-N-ethylacetamide is CCNC(=O)Cc1ccc(Nc2nc(N3CC=C(c4ccc(Cl)cc4)CC3)nc3c2S(=O)(=O)CCC3)c(F)c1.

What is the InChIKey of 2-[4-[[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]-N-ethylacetamide?

The InChIKey is SUYDZTICHCYAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN5O3S/c1-2-31-25(36)17-18-5-10-23(22(30)16-18)32-27-26-24(4-3-15-39(26,37)38)33-28(34-27)35-13-11-20(12-14-35)19-6-8-21(29)9-7-19/h5-11,16H,2-4,12-15,17H2,1H3,(H,31,36)(H,32,33,34).

What are the key properties of 2-[4-[[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]-N-ethylacetamide?

2-[4-[[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]-N-ethylacetamide has a molecular weight of 570.09 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]-N-ethylacetamide is sourced from PubChem (CID 178120783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).