2-tert-butyl-N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl]-1,3-thiazole-5-carboxamide

C31H37N7OS — CID 118139404

About 2-tert-butyl-N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl]-1,3-thiazole-5-carboxamide

2-tert-butyl-N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 118139404) has the molecular formula C31H37N7OS and a molecular weight of 555.75 g/mol. Its IUPAC name is 2-tert-butyl-N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-tert-butyl-N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 118139404
• Molecular Formula: C31H37N7OS
• Molecular Weight: 555.75 g/mol
• Exact Mass: 555.28
• IUPAC Name: 2-tert-butyl-N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl]-1,3-thiazole-5-carboxamide
• SMILES: Cc1cc(-c2ccnc(Nc3ccc(N4CCN(C)CC4)cn3)c2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
• InChI: InChI=1S/C31H37N7OS/c1-21-16-22(6-7-24(21)18-34-29(39)26-20-35-30(40-26)31(2,3)4)23-10-11-32-28(17-23)36-27-9-8-25(19-33-27)38-14-12-37(5)13-15-38/h6-11,16-17,19-20H,12-15,18H2,1-5H3,(H,34,39)(H,32,33,36)
• InChIKey: RESAZXHKWWZKNT-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 86.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.75
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-tert-butyl-N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl]-1,3-thiazole-5-carboxamide (CID 118139404) is 2-tert-butyl-N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-tert-butyl-N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-tert-butyl-N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl]-1,3-thiazole-5-carboxamide is Cc1cc(-c2ccnc(Nc3ccc(N4CCN(C)CC4)cn3)c2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1.

What is the InChIKey of 2-tert-butyl-N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl]-1,3-thiazole-5-carboxamide?

The InChIKey is RESAZXHKWWZKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7OS/c1-21-16-22(6-7-24(21)18-34-29(39)26-20-35-30(40-26)31(2,3)4)23-10-11-32-28(17-23)36-27-9-8-25(19-33-27)38-14-12-37(5)13-15-38/h6-11,16-17,19-20H,12-15,18H2,1-5H3,(H,34,39)(H,32,33,36).

What are the key properties of 2-tert-butyl-N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl]-1,3-thiazole-5-carboxamide?

2-tert-butyl-N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 555.75 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118139404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).