2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[5-[[5-(4-oxo-6-pyrimidin-5-yl-7H-thieno[2,3-b]pyridin-3-yl)-2-piperidin-1-ylpyrimidin-4-yl]methyl]pyrazin-2-yl]thiophene-3-carboxylic acid

C35H28ClN11O4S2 — CID 91450845

About 2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[5-[[5-(4-oxo-6-pyrimidin-5-yl-7H-thieno[2,3-b]pyridin-3-yl)-2-piperidin-1-ylpyrimidin-4-yl]methyl]pyrazin-2-yl]thiophene-3-carboxylic acid

2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[5-[[5-(4-oxo-6-pyrimidin-5-yl-7H-thieno[2,3-b]pyridin-3-yl)-2-piperidin-1-ylpyrimidin-4-yl]methyl]pyrazin-2-yl]thiophene-3-carboxylic acid (PubChem CID 91450845) has the molecular formula C35H28ClN11O4S2 and a molecular weight of 766.27 g/mol. Its IUPAC name is 2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[5-[[5-(4-oxo-6-pyrimidin-5-yl-7H-thieno[2,3-b]pyridin-3-yl)-2-piperidin-1-ylpyrimidin-4-yl]methyl]pyrazin-2-yl]thiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[5-[[5-(4-oxo-6-pyrimidin-5-yl-7H-thieno[2,3-b]pyridin-3-yl)-2-piperidin-1-ylpyrimidin-4-yl]methyl]pyrazin-2-yl]thiophene-3-carboxylic acid
• PubChem CID: 91450845
• Molecular Formula: C35H28ClN11O4S2
• Molecular Weight: 766.27 g/mol
• Exact Mass: 765.15
• IUPAC Name: 2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[5-[[5-(4-oxo-6-pyrimidin-5-yl-7H-thieno[2,3-b]pyridin-3-yl)-2-piperidin-1-ylpyrimidin-4-yl]methyl]pyrazin-2-yl]thiophene-3-carboxylic acid
• SMILES: Cn1ncc(C(=O)Nc2scc(-c3cnc(Cc4nc(N5CCCCC5)ncc4-c4csc5[nH]c(-c6cncnc6)cc(=O)c45)cn3)c2C(=O)O)c1Cl
• InChI: InChI=1S/C35H28ClN11O4S2/c1-46-30(36)21(13-42-46)31(49)45-33-29(34(50)51)23(16-53-33)26-14-39-19(11-40-26)7-25-20(12-41-35(44-25)47-5-3-2-4-6-47)22-15-52-32-28(22)27(48)8-24(43-32)18-9-37-17-38-10-18/h8-17H,2-7H2,1H3,(H,43,48)(H,45,49)(H,50,51)
• InChIKey: GRRIMBATOIPVOB-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 197.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.27
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[5-[[5-(4-oxo-6-pyrimidin-5-yl-7H-thieno[2,3-b]pyridin-3-yl)-2-piperidin-1-ylpyrimidin-4-yl]methyl]pyrazin-2-yl]thiophene-3-carboxylic acid?

The IUPAC name of 2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[5-[[5-(4-oxo-6-pyrimidin-5-yl-7H-thieno[2,3-b]pyridin-3-yl)-2-piperidin-1-ylpyrimidin-4-yl]methyl]pyrazin-2-yl]thiophene-3-carboxylic acid (CID 91450845) is 2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[5-[[5-(4-oxo-6-pyrimidin-5-yl-7H-thieno[2,3-b]pyridin-3-yl)-2-piperidin-1-ylpyrimidin-4-yl]methyl]pyrazin-2-yl]thiophene-3-carboxylic acid.

What is the SMILES notation for 2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[5-[[5-(4-oxo-6-pyrimidin-5-yl-7H-thieno[2,3-b]pyridin-3-yl)-2-piperidin-1-ylpyrimidin-4-yl]methyl]pyrazin-2-yl]thiophene-3-carboxylic acid?

The canonical SMILES for 2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[5-[[5-(4-oxo-6-pyrimidin-5-yl-7H-thieno[2,3-b]pyridin-3-yl)-2-piperidin-1-ylpyrimidin-4-yl]methyl]pyrazin-2-yl]thiophene-3-carboxylic acid is Cn1ncc(C(=O)Nc2scc(-c3cnc(Cc4nc(N5CCCCC5)ncc4-c4csc5[nH]c(-c6cncnc6)cc(=O)c45)cn3)c2C(=O)O)c1Cl.

What is the InChIKey of 2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[5-[[5-(4-oxo-6-pyrimidin-5-yl-7H-thieno[2,3-b]pyridin-3-yl)-2-piperidin-1-ylpyrimidin-4-yl]methyl]pyrazin-2-yl]thiophene-3-carboxylic acid?

The InChIKey is GRRIMBATOIPVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28ClN11O4S2/c1-46-30(36)21(13-42-46)31(49)45-33-29(34(50)51)23(16-53-33)26-14-39-19(11-40-26)7-25-20(12-41-35(44-25)47-5-3-2-4-6-47)22-15-52-32-28(22)27(48)8-24(43-32)18-9-37-17-38-10-18/h8-17H,2-7H2,1H3,(H,43,48)(H,45,49)(H,50,51).

What are the key properties of 2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[5-[[5-(4-oxo-6-pyrimidin-5-yl-7H-thieno[2,3-b]pyridin-3-yl)-2-piperidin-1-ylpyrimidin-4-yl]methyl]pyrazin-2-yl]thiophene-3-carboxylic acid?

2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[5-[[5-(4-oxo-6-pyrimidin-5-yl-7H-thieno[2,3-b]pyridin-3-yl)-2-piperidin-1-ylpyrimidin-4-yl]methyl]pyrazin-2-yl]thiophene-3-carboxylic acid has a molecular weight of 766.27 g/mol, XLogP of 5.94, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[5-[[5-(4-oxo-6-pyrimidin-5-yl-7H-thieno[2,3-b]pyridin-3-yl)-2-piperidin-1-ylpyrimidin-4-yl]methyl]pyrazin-2-yl]thiophene-3-carboxylic acid is sourced from PubChem (CID 91450845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).