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

C25H31N9O4S2 — CID 174240516

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

methyl N-[4-methyl-5-[4-[2-[[8-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]carbamate (PubChem CID 174240516) has the molecular formula C25H31N9O4S2 and a molecular weight of 585.72 g/mol. Its IUPAC name is methyl N-[4-methyl-5-[4-[2-[[8-(1-methylpyrazol-4-yl)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-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]carbamate
• PubChem CID: 174240516
• Molecular Formula: C25H31N9O4S2
• Molecular Weight: 585.72 g/mol
• Exact Mass: 585.19
• IUPAC Name: methyl N-[4-methyl-5-[4-[2-[[8-(1-methylpyrazol-4-yl)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(-c5cnn(C)c5)cccc34)CC2)s1
• InChI: InChI=1S/C25H31N9O4S2/c1-16(29-22-20-7-5-6-19(21(20)26-15-27-22)18-12-28-32(3)14-18)13-33-8-10-34(11-9-33)40(36,37)23-17(2)30-24(39-23)31-25(35)38-4/h5-7,12,14-16H,8-11,13H2,1-4H3,(H,26,27,29)(H,30,31,35)
• InChIKey: OBCXYTYSUKDVMI-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 147.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.72
LogP ≤ 5	2.78
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-(1-methylpyrazol-4-yl)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-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]carbamate (CID 174240516) is methyl N-[4-methyl-5-[4-[2-[[8-(1-methylpyrazol-4-yl)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-(1-methylpyrazol-4-yl)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-(1-methylpyrazol-4-yl)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(-c5cnn(C)c5)cccc34)CC2)s1.

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

The InChIKey is OBCXYTYSUKDVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N9O4S2/c1-16(29-22-20-7-5-6-19(21(20)26-15-27-22)18-12-28-32(3)14-18)13-33-8-10-34(11-9-33)40(36,37)23-17(2)30-24(39-23)31-25(35)38-4/h5-7,12,14-16H,8-11,13H2,1-4H3,(H,26,27,29)(H,30,31,35).

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

methyl N-[4-methyl-5-[4-[2-[[8-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]carbamate has a molecular weight of 585.72 g/mol, XLogP of 2.78, 8 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-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 174240516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).