methyl 2-[4-[[(5R)-2-[1-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetate

C27H26ClFN4O3S — CID 178120806

About methyl 2-[4-[[(5R)-2-[1-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetate

methyl 2-[4-[[(5R)-2-[1-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetate (PubChem CID 178120806) has the molecular formula C27H26ClFN4O3S and a molecular weight of 541.05 g/mol. Its IUPAC name is methyl 2-[4-[[(5R)-2-[1-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[[(5R)-2-[1-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetate
• PubChem CID: 178120806
• Molecular Formula: C27H26ClFN4O3S
• Molecular Weight: 541.05 g/mol
• Exact Mass: 540.14
• IUPAC Name: methyl 2-[4-[[(5R)-2-[1-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetate
• SMILES: COC(=O)Cc1ccc(Nc2nc(C3=CCN(c4ccc(Cl)cc4)CC3)nc3c2[S@](=O)CCC3)c(F)c1
• InChI: InChI=1S/C27H26ClFN4O3S/c1-36-24(34)16-17-4-9-22(21(29)15-17)30-27-25-23(3-2-14-37(25)35)31-26(32-27)18-10-12-33(13-11-18)20-7-5-19(28)6-8-20/h4-10,15H,2-3,11-14,16H2,1H3,(H,30,31,32)/t37-/m1/s1
• InChIKey: CBHQJJHOWSJBTA-DIPNUNPCSA-N
• XLogP: 5.08
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.05
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 2-[4-[[(5R)-2-[1-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetate (CID 178120806) is methyl 2-[4-[[(5R)-2-[1-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetate.

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

The canonical SMILES for methyl 2-[4-[[(5R)-2-[1-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetate is COC(=O)Cc1ccc(Nc2nc(C3=CCN(c4ccc(Cl)cc4)CC3)nc3c2[S@](=O)CCC3)c(F)c1.

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

The InChIKey is CBHQJJHOWSJBTA-DIPNUNPCSA-N. The full InChI is InChI=1S/C27H26ClFN4O3S/c1-36-24(34)16-17-4-9-22(21(29)15-17)30-27-25-23(3-2-14-37(25)35)31-26(32-27)18-10-12-33(13-11-18)20-7-5-19(28)6-8-20/h4-10,15H,2-3,11-14,16H2,1H3,(H,30,31,32)/t37-/m1/s1.

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

methyl 2-[4-[[(5R)-2-[1-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetate has a molecular weight of 541.05 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[(5R)-2-[1-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetate is sourced from PubChem (CID 178120806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).