5-[4-[[6-tert-butylsulfonyl-4-[(3,4-dimethyl-1H-pyrrol-2-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrazine-2-carboxylic acid

C29H35N7O5S — CID 145386477

About 5-[4-[[6-tert-butylsulfonyl-4-[(3,4-dimethyl-1H-pyrrol-2-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrazine-2-carboxylic acid

5-[4-[[6-tert-butylsulfonyl-4-[(3,4-dimethyl-1H-pyrrol-2-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrazine-2-carboxylic acid (PubChem CID 145386477) has the molecular formula C29H35N7O5S and a molecular weight of 593.71 g/mol. Its IUPAC name is 5-[4-[[6-tert-butylsulfonyl-4-[(3,4-dimethyl-1H-pyrrol-2-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[4-[[6-tert-butylsulfonyl-4-[(3,4-dimethyl-1H-pyrrol-2-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrazine-2-carboxylic acid
• PubChem CID: 145386477
• Molecular Formula: C29H35N7O5S
• Molecular Weight: 593.71 g/mol
• Exact Mass: 593.24
• IUPAC Name: 5-[4-[[6-tert-butylsulfonyl-4-[(3,4-dimethyl-1H-pyrrol-2-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrazine-2-carboxylic acid
• SMILES: Cc1c[nH]c(Nc2ncnc3cc(OCC4CCN(c5cnc(C(=O)O)cn5)CC4)c(S(=O)(=O)C(C)(C)C)cc23)c1C
• InChI: InChI=1S/C29H35N7O5S/c1-17-12-32-26(18(17)2)35-27-20-10-24(42(39,40)29(3,4)5)23(11-21(20)33-16-34-27)41-15-19-6-8-36(9-7-19)25-14-30-22(13-31-25)28(37)38/h10-14,16,19,32H,6-9,15H2,1-5H3,(H,37,38)(H,33,34,35)
• InChIKey: LUSOBZKPSNUSCH-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 163.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.71
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[6-tert-butylsulfonyl-4-[(3,4-dimethyl-1H-pyrrol-2-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrazine-2-carboxylic acid?

The IUPAC name of 5-[4-[[6-tert-butylsulfonyl-4-[(3,4-dimethyl-1H-pyrrol-2-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrazine-2-carboxylic acid (CID 145386477) is 5-[4-[[6-tert-butylsulfonyl-4-[(3,4-dimethyl-1H-pyrrol-2-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrazine-2-carboxylic acid.

What is the SMILES notation for 5-[4-[[6-tert-butylsulfonyl-4-[(3,4-dimethyl-1H-pyrrol-2-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrazine-2-carboxylic acid?

The canonical SMILES for 5-[4-[[6-tert-butylsulfonyl-4-[(3,4-dimethyl-1H-pyrrol-2-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrazine-2-carboxylic acid is Cc1c[nH]c(Nc2ncnc3cc(OCC4CCN(c5cnc(C(=O)O)cn5)CC4)c(S(=O)(=O)C(C)(C)C)cc23)c1C.

What is the InChIKey of 5-[4-[[6-tert-butylsulfonyl-4-[(3,4-dimethyl-1H-pyrrol-2-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrazine-2-carboxylic acid?

The InChIKey is LUSOBZKPSNUSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O5S/c1-17-12-32-26(18(17)2)35-27-20-10-24(42(39,40)29(3,4)5)23(11-21(20)33-16-34-27)41-15-19-6-8-36(9-7-19)25-14-30-22(13-31-25)28(37)38/h10-14,16,19,32H,6-9,15H2,1-5H3,(H,37,38)(H,33,34,35).

What are the key properties of 5-[4-[[6-tert-butylsulfonyl-4-[(3,4-dimethyl-1H-pyrrol-2-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrazine-2-carboxylic acid?

5-[4-[[6-tert-butylsulfonyl-4-[(3,4-dimethyl-1H-pyrrol-2-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrazine-2-carboxylic acid has a molecular weight of 593.71 g/mol, XLogP of 4.67, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[6-tert-butylsulfonyl-4-[(3,4-dimethyl-1H-pyrrol-2-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 145386477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).