methyl N-[4-methyl-5-[4-[2-[[8-[3-(4-methylpiperazin-1-yl)phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]carbamate

C32H41N9O4S2 — CID 174240513

About methyl N-[4-methyl-5-[4-[2-[[8-[3-(4-methylpiperazin-1-yl)phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]carbamate

methyl N-[4-methyl-5-[4-[2-[[8-[3-(4-methylpiperazin-1-yl)phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]carbamate (PubChem CID 174240513) has the molecular formula C32H41N9O4S2 and a molecular weight of 679.87 g/mol. Its IUPAC name is methyl N-[4-methyl-5-[4-[2-[[8-[3-(4-methylpiperazin-1-yl)phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-methyl-5-[4-[2-[[8-[3-(4-methylpiperazin-1-yl)phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]carbamate
• PubChem CID: 174240513
• Molecular Formula: C32H41N9O4S2
• Molecular Weight: 679.87 g/mol
• Exact Mass: 679.27
• IUPAC Name: methyl N-[4-methyl-5-[4-[2-[[8-[3-(4-methylpiperazin-1-yl)phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]carbamate
• SMILES: COC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(CC(C)Nc3ncnc4c(-c5cccc(N6CCN(C)CC6)c5)cccc34)CC2)s1
• InChI: InChI=1S/C32H41N9O4S2/c1-22(20-39-13-17-41(18-14-39)47(43,44)30-23(2)36-31(46-30)37-32(42)45-4)35-29-27-10-6-9-26(28(27)33-21-34-29)24-7-5-8-25(19-24)40-15-11-38(3)12-16-40/h5-10,19,21-22H,11-18,20H2,1-4H3,(H,33,34,35)(H,36,37,42)
• InChIKey: UFIOSVJWWOTWGS-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 136.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.87
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-methyl-5-[4-[2-[[8-[3-(4-methylpiperazin-1-yl)phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]carbamate?

The IUPAC name of methyl N-[4-methyl-5-[4-[2-[[8-[3-(4-methylpiperazin-1-yl)phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]carbamate (CID 174240513) is methyl N-[4-methyl-5-[4-[2-[[8-[3-(4-methylpiperazin-1-yl)phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]carbamate.

What is the SMILES notation for methyl N-[4-methyl-5-[4-[2-[[8-[3-(4-methylpiperazin-1-yl)phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]carbamate?

The canonical SMILES for methyl N-[4-methyl-5-[4-[2-[[8-[3-(4-methylpiperazin-1-yl)phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]carbamate is COC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(CC(C)Nc3ncnc4c(-c5cccc(N6CCN(C)CC6)c5)cccc34)CC2)s1.

What is the InChIKey of methyl N-[4-methyl-5-[4-[2-[[8-[3-(4-methylpiperazin-1-yl)phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]carbamate?

The InChIKey is UFIOSVJWWOTWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N9O4S2/c1-22(20-39-13-17-41(18-14-39)47(43,44)30-23(2)36-31(46-30)37-32(42)45-4)35-29-27-10-6-9-26(28(27)33-21-34-29)24-7-5-8-25(19-24)40-15-11-38(3)12-16-40/h5-10,19,21-22H,11-18,20H2,1-4H3,(H,33,34,35)(H,36,37,42).

What are the key properties of methyl N-[4-methyl-5-[4-[2-[[8-[3-(4-methylpiperazin-1-yl)phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]carbamate?

methyl N-[4-methyl-5-[4-[2-[[8-[3-(4-methylpiperazin-1-yl)phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]carbamate has a molecular weight of 679.87 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-methyl-5-[4-[2-[[8-[3-(4-methylpiperazin-1-yl)phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 174240513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).