[2-[5-[1-[[6-(1,1-dihydroxythian-4-yl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl-methylcarbamic acid

C27H31N5O5S2 — CID 170308098

About [2-[5-[1-[[6-(1,1-dihydroxythian-4-yl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl-methylcarbamic acid

[2-[5-[1-[[6-(1,1-dihydroxythian-4-yl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl-methylcarbamic acid (PubChem CID 170308098) has the molecular formula C27H31N5O5S2 and a molecular weight of 569.71 g/mol. Its IUPAC name is [2-[5-[1-[[6-(1,1-dihydroxythian-4-yl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl-methylcarbamic acid.

Molecular Properties

• Compound Name: [2-[5-[1-[[6-(1,1-dihydroxythian-4-yl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl-methylcarbamic acid
• PubChem CID: 170308098
• Molecular Formula: C27H31N5O5S2
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.18
• IUPAC Name: [2-[5-[1-[[6-(1,1-dihydroxythian-4-yl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl-methylcarbamic acid
• SMILES: CC(Nc1ncnc2[nH]c(=O)c(C3CCS(O)(O)CC3)cc12)c1ccc(-c2ccccc2CN(C)C(=O)O)s1
• InChI: InChI=1S/C27H31N5O5S2/c1-16(22-7-8-23(38-22)19-6-4-3-5-18(19)14-32(2)27(34)35)30-24-21-13-20(17-9-11-39(36,37)12-10-17)26(33)31-25(21)29-15-28-24/h3-8,13,15-17,36-37H,9-12,14H2,1-2H3,(H,34,35)(H2,28,29,30,31,33)
• InChIKey: PFNZNVVVJCSWRU-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 151.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[5-[1-[[6-(1,1-dihydroxythian-4-yl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl-methylcarbamic acid?

The IUPAC name of [2-[5-[1-[[6-(1,1-dihydroxythian-4-yl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl-methylcarbamic acid (CID 170308098) is [2-[5-[1-[[6-(1,1-dihydroxythian-4-yl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl-methylcarbamic acid.

What is the SMILES notation for [2-[5-[1-[[6-(1,1-dihydroxythian-4-yl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl-methylcarbamic acid?

The canonical SMILES for [2-[5-[1-[[6-(1,1-dihydroxythian-4-yl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl-methylcarbamic acid is CC(Nc1ncnc2[nH]c(=O)c(C3CCS(O)(O)CC3)cc12)c1ccc(-c2ccccc2CN(C)C(=O)O)s1.

What is the InChIKey of [2-[5-[1-[[6-(1,1-dihydroxythian-4-yl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl-methylcarbamic acid?

The InChIKey is PFNZNVVVJCSWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O5S2/c1-16(22-7-8-23(38-22)19-6-4-3-5-18(19)14-32(2)27(34)35)30-24-21-13-20(17-9-11-39(36,37)12-10-17)26(33)31-25(21)29-15-28-24/h3-8,13,15-17,36-37H,9-12,14H2,1-2H3,(H,34,35)(H2,28,29,30,31,33).

What are the key properties of [2-[5-[1-[[6-(1,1-dihydroxythian-4-yl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl-methylcarbamic acid?

[2-[5-[1-[[6-(1,1-dihydroxythian-4-yl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl-methylcarbamic acid has a molecular weight of 569.71 g/mol, XLogP of 5.96, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-[1-[[6-(1,1-dihydroxythian-4-yl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl-methylcarbamic acid is sourced from PubChem (CID 170308098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).