N-[4-[[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]sulfonyl]phenyl]acetamide

C27H31N5O5S — CID 5067947

About N-[4-[[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]sulfonyl]phenyl]acetamide

N-[4-[[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]sulfonyl]phenyl]acetamide (PubChem CID 5067947) has the molecular formula C27H31N5O5S and a molecular weight of 537.64 g/mol. Its IUPAC name is N-[4-[[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]sulfonyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]sulfonyl]phenyl]acetamide
• PubChem CID: 5067947
• Molecular Formula: C27H31N5O5S
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.20
• IUPAC Name: N-[4-[[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]sulfonyl]phenyl]acetamide
• SMILES: COc1cccc(Cc2nc3c(c(N4CCOCC4)n2)CN(S(=O)(=O)c2ccc(NC(C)=O)cc2)CC3)c1
• InChI: InChI=1S/C27H31N5O5S/c1-19(33)28-21-6-8-23(9-7-21)38(34,35)32-11-10-25-24(18-32)27(31-12-14-37-15-13-31)30-26(29-25)17-20-4-3-5-22(16-20)36-2/h3-9,16H,10-15,17-18H2,1-2H3,(H,28,33)
• InChIKey: TUUGKPGISIIGCT-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 113.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]sulfonyl]phenyl]acetamide?

The IUPAC name of N-[4-[[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]sulfonyl]phenyl]acetamide (CID 5067947) is N-[4-[[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]sulfonyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]sulfonyl]phenyl]acetamide?

The canonical SMILES for N-[4-[[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]sulfonyl]phenyl]acetamide is COc1cccc(Cc2nc3c(c(N4CCOCC4)n2)CN(S(=O)(=O)c2ccc(NC(C)=O)cc2)CC3)c1.

What is the InChIKey of N-[4-[[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]sulfonyl]phenyl]acetamide?

The InChIKey is TUUGKPGISIIGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O5S/c1-19(33)28-21-6-8-23(9-7-21)38(34,35)32-11-10-25-24(18-32)27(31-12-14-37-15-13-31)30-26(29-25)17-20-4-3-5-22(16-20)36-2/h3-9,16H,10-15,17-18H2,1-2H3,(H,28,33).

What are the key properties of N-[4-[[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]sulfonyl]phenyl]acetamide?

N-[4-[[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]sulfonyl]phenyl]acetamide has a molecular weight of 537.64 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]sulfonyl]phenyl]acetamide is sourced from PubChem (CID 5067947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).