(4-methoxyphenyl)methyl-[5-[2-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]quinazolin-7-yl]-1,3-thiazol-2-yl]carbamic acid

C31H30N8O4S — CID 138591807

About (4-methoxyphenyl)methyl-[5-[2-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]quinazolin-7-yl]-1,3-thiazol-2-yl]carbamic acid

(4-methoxyphenyl)methyl-[5-[2-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]quinazolin-7-yl]-1,3-thiazol-2-yl]carbamic acid (PubChem CID 138591807) has the molecular formula C31H30N8O4S and a molecular weight of 610.70 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl-[5-[2-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]quinazolin-7-yl]-1,3-thiazol-2-yl]carbamic acid.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl-[5-[2-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]quinazolin-7-yl]-1,3-thiazol-2-yl]carbamic acid
• PubChem CID: 138591807
• Molecular Formula: C31H30N8O4S
• Molecular Weight: 610.70 g/mol
• Exact Mass: 610.21
• IUPAC Name: (4-methoxyphenyl)methyl-[5-[2-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]quinazolin-7-yl]-1,3-thiazol-2-yl]carbamic acid
• SMILES: COc1ccc(CN(C(=O)O)c2ncc(-c3ccc4cnc(NC(=O)c5ccnc(N6CCN(C)CC6)c5)nc4c3)s2)cc1
• InChI: InChI=1S/C31H30N8O4S/c1-37-11-13-38(14-12-37)27-16-22(9-10-32-27)28(40)36-29-33-17-23-6-5-21(15-25(23)35-29)26-18-34-30(44-26)39(31(41)42)19-20-3-7-24(43-2)8-4-20/h3-10,15-18H,11-14,19H2,1-2H3,(H,41,42)(H,33,35,36,40)
• InChIKey: QIMCFLMQVPFSEV-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 136.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.70
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl-[5-[2-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]quinazolin-7-yl]-1,3-thiazol-2-yl]carbamic acid?

The IUPAC name of (4-methoxyphenyl)methyl-[5-[2-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]quinazolin-7-yl]-1,3-thiazol-2-yl]carbamic acid (CID 138591807) is (4-methoxyphenyl)methyl-[5-[2-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]quinazolin-7-yl]-1,3-thiazol-2-yl]carbamic acid.

What is the SMILES notation for (4-methoxyphenyl)methyl-[5-[2-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]quinazolin-7-yl]-1,3-thiazol-2-yl]carbamic acid?

The canonical SMILES for (4-methoxyphenyl)methyl-[5-[2-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]quinazolin-7-yl]-1,3-thiazol-2-yl]carbamic acid is COc1ccc(CN(C(=O)O)c2ncc(-c3ccc4cnc(NC(=O)c5ccnc(N6CCN(C)CC6)c5)nc4c3)s2)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl-[5-[2-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]quinazolin-7-yl]-1,3-thiazol-2-yl]carbamic acid?

The InChIKey is QIMCFLMQVPFSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N8O4S/c1-37-11-13-38(14-12-37)27-16-22(9-10-32-27)28(40)36-29-33-17-23-6-5-21(15-25(23)35-29)26-18-34-30(44-26)39(31(41)42)19-20-3-7-24(43-2)8-4-20/h3-10,15-18H,11-14,19H2,1-2H3,(H,41,42)(H,33,35,36,40).

What are the key properties of (4-methoxyphenyl)methyl-[5-[2-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]quinazolin-7-yl]-1,3-thiazol-2-yl]carbamic acid?

(4-methoxyphenyl)methyl-[5-[2-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]quinazolin-7-yl]-1,3-thiazol-2-yl]carbamic acid has a molecular weight of 610.70 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl-[5-[2-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]quinazolin-7-yl]-1,3-thiazol-2-yl]carbamic acid is sourced from PubChem (CID 138591807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).