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

C31H40N10O4S2 — CID 170555439

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

methyl N-[4-methyl-5-[4-[(2S)-2-[[8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]carbamate (PubChem CID 170555439) has the molecular formula C31H40N10O4S2 and a molecular weight of 680.86 g/mol. Its IUPAC name is methyl N-[4-methyl-5-[4-[(2S)-2-[[8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]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-[(2S)-2-[[8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]carbamate
• PubChem CID: 170555439
• Molecular Formula: C31H40N10O4S2
• Molecular Weight: 680.86 g/mol
• Exact Mass: 680.27
• IUPAC Name: methyl N-[4-methyl-5-[4-[(2S)-2-[[8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]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(C[C@H](C)Nc3ncnc4c(-c5ccnc(N6CCN(C)CC6)c5)cccc34)CC2)s1
• InChI: InChI=1S/C31H40N10O4S2/c1-21(19-39-12-16-41(17-13-39)47(43,44)29-22(2)36-30(46-29)37-31(42)45-4)35-28-25-7-5-6-24(27(25)33-20-34-28)23-8-9-32-26(18-23)40-14-10-38(3)11-15-40/h5-9,18,20-21H,10-17,19H2,1-4H3,(H,33,34,35)(H,36,37,42)/t21-/m0/s1
• InChIKey: FZOIUELHDMNZGK-NRFANRHFSA-N
• XLogP: 3.19
• TPSA: 149.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.86
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-methyl-5-[4-[(2S)-2-[[8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]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-[(2S)-2-[[8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]carbamate (CID 170555439) is methyl N-[4-methyl-5-[4-[(2S)-2-[[8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]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-[(2S)-2-[[8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]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-[(2S)-2-[[8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]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(C[C@H](C)Nc3ncnc4c(-c5ccnc(N6CCN(C)CC6)c5)cccc34)CC2)s1.

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

The InChIKey is FZOIUELHDMNZGK-NRFANRHFSA-N. The full InChI is InChI=1S/C31H40N10O4S2/c1-21(19-39-12-16-41(17-13-39)47(43,44)29-22(2)36-30(46-29)37-31(42)45-4)35-28-25-7-5-6-24(27(25)33-20-34-28)23-8-9-32-26(18-23)40-14-10-38(3)11-15-40/h5-9,18,20-21H,10-17,19H2,1-4H3,(H,33,34,35)(H,36,37,42)/t21-/m0/s1.

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

methyl N-[4-methyl-5-[4-[(2S)-2-[[8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]carbamate has a molecular weight of 680.86 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-methyl-5-[4-[(2S)-2-[[8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 170555439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).