methyl 2-[4-[[(5R)-2-[(3R)-3-(N-methylanilino)pyrrolidin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetate

C27H31N5O3S — CID 178120933

About methyl 2-[4-[[(5R)-2-[(3R)-3-(N-methylanilino)pyrrolidin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetate

methyl 2-[4-[[(5R)-2-[(3R)-3-(N-methylanilino)pyrrolidin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetate (PubChem CID 178120933) has the molecular formula C27H31N5O3S and a molecular weight of 505.64 g/mol. Its IUPAC name is methyl 2-[4-[[(5R)-2-[(3R)-3-(N-methylanilino)pyrrolidin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[[(5R)-2-[(3R)-3-(N-methylanilino)pyrrolidin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetate
• PubChem CID: 178120933
• Molecular Formula: C27H31N5O3S
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.21
• IUPAC Name: methyl 2-[4-[[(5R)-2-[(3R)-3-(N-methylanilino)pyrrolidin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetate
• SMILES: COC(=O)Cc1ccc(Nc2nc(N3CC[C@@H](N(C)c4ccccc4)C3)nc3c2[S@](=O)CCC3)cc1
• InChI: InChI=1S/C27H31N5O3S/c1-31(21-7-4-3-5-8-21)22-14-15-32(18-22)27-29-23-9-6-16-36(34)25(23)26(30-27)28-20-12-10-19(11-13-20)17-24(33)35-2/h3-5,7-8,10-13,22H,6,9,14-18H2,1-2H3,(H,28,29,30)/t22-,36-/m1/s1
• InChIKey: WQQQRAMMKRDXQE-BUFIKQNTSA-N
• XLogP: 3.70
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 2-[4-[[(5R)-2-[(3R)-3-(N-methylanilino)pyrrolidin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetate (CID 178120933) is methyl 2-[4-[[(5R)-2-[(3R)-3-(N-methylanilino)pyrrolidin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetate.

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

The canonical SMILES for methyl 2-[4-[[(5R)-2-[(3R)-3-(N-methylanilino)pyrrolidin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetate is COC(=O)Cc1ccc(Nc2nc(N3CC[C@@H](N(C)c4ccccc4)C3)nc3c2[S@](=O)CCC3)cc1.

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

The InChIKey is WQQQRAMMKRDXQE-BUFIKQNTSA-N. The full InChI is InChI=1S/C27H31N5O3S/c1-31(21-7-4-3-5-8-21)22-14-15-32(18-22)27-29-23-9-6-16-36(34)25(23)26(30-27)28-20-12-10-19(11-13-20)17-24(33)35-2/h3-5,7-8,10-13,22H,6,9,14-18H2,1-2H3,(H,28,29,30)/t22-,36-/m1/s1.

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

methyl 2-[4-[[(5R)-2-[(3R)-3-(N-methylanilino)pyrrolidin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetate has a molecular weight of 505.64 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[(5R)-2-[(3R)-3-(N-methylanilino)pyrrolidin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetate is sourced from PubChem (CID 178120933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).