2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid

C27H35Cl2N9O4S — CID 118707661

About 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid

2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 118707661) has the molecular formula C27H35Cl2N9O4S and a molecular weight of 652.61 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid
• PubChem CID: 118707661
• Molecular Formula: C27H35Cl2N9O4S
• Molecular Weight: 652.61 g/mol
• Exact Mass: 651.19
• IUPAC Name: 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid
• SMILES: CO[C@H]1CN(c2nc(-c3cncc(NCCN4CCN(C)CC4)n3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
• InChI: InChI=1S/C27H35Cl2N9O4S/c1-15-20(28)21(29)23(32-15)25(39)34-16-4-6-38(14-18(16)42-3)27-35-22(24(43-27)26(40)41)17-12-30-13-19(33-17)31-5-7-37-10-8-36(2)9-11-37/h12-13,16,18,32H,4-11,14H2,1-3H3,(H,31,33)(H,34,39)(H,40,41)/t16-,18+/m1/s1
• InChIKey: OZKUQOZGHQRJHO-AEFFLSMTSA-N
• XLogP: 2.92
• TPSA: 151.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.61
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid?

The IUPAC name of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid (CID 118707661) is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid.

What is the SMILES notation for 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid?

The canonical SMILES for 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid is CO[C@H]1CN(c2nc(-c3cncc(NCCN4CCN(C)CC4)n3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl.

What is the InChIKey of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid?

The InChIKey is OZKUQOZGHQRJHO-AEFFLSMTSA-N. The full InChI is InChI=1S/C27H35Cl2N9O4S/c1-15-20(28)21(29)23(32-15)25(39)34-16-4-6-38(14-18(16)42-3)27-35-22(24(43-27)26(40)41)17-12-30-13-19(33-17)31-5-7-37-10-8-36(2)9-11-37/h12-13,16,18,32H,4-11,14H2,1-3H3,(H,31,33)(H,34,39)(H,40,41)/t16-,18+/m1/s1.

What are the key properties of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid?

2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 652.61 g/mol, XLogP of 2.92, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 118707661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).