methyl 2-[4-[[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-hydroxymethyl]amino]-3-methoxypiperidin-1-yl]-4-(4-piperidin-1-ylpyrimidin-2-yl)-1,3-thiazole-5-carboxylate

C26H33Cl2N7O4S — CID 91173503

About methyl 2-[4-[[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-hydroxymethyl]amino]-3-methoxypiperidin-1-yl]-4-(4-piperidin-1-ylpyrimidin-2-yl)-1,3-thiazole-5-carboxylate

methyl 2-[4-[[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-hydroxymethyl]amino]-3-methoxypiperidin-1-yl]-4-(4-piperidin-1-ylpyrimidin-2-yl)-1,3-thiazole-5-carboxylate (PubChem CID 91173503) has the molecular formula C26H33Cl2N7O4S and a molecular weight of 610.57 g/mol. Its IUPAC name is methyl 2-[4-[[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-hydroxymethyl]amino]-3-methoxypiperidin-1-yl]-4-(4-piperidin-1-ylpyrimidin-2-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[4-[[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-hydroxymethyl]amino]-3-methoxypiperidin-1-yl]-4-(4-piperidin-1-ylpyrimidin-2-yl)-1,3-thiazole-5-carboxylate
• PubChem CID: 91173503
• Molecular Formula: C26H33Cl2N7O4S
• Molecular Weight: 610.57 g/mol
• Exact Mass: 609.17
• IUPAC Name: methyl 2-[4-[[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-hydroxymethyl]amino]-3-methoxypiperidin-1-yl]-4-(4-piperidin-1-ylpyrimidin-2-yl)-1,3-thiazole-5-carboxylate
• SMILES: COC(=O)c1sc(N2CCC(NC(O)c3[nH]c(C)c(Cl)c3Cl)C(OC)C2)nc1-c1nccc(N2CCCCC2)n1
• InChI: InChI=1S/C26H33Cl2N7O4S/c1-14-18(27)19(28)20(30-14)24(36)31-15-8-12-35(13-16(15)38-2)26-33-21(22(40-26)25(37)39-3)23-29-9-7-17(32-23)34-10-5-4-6-11-34/h7,9,15-16,24,30-31,36H,4-6,8,10-13H2,1-3H3
• InChIKey: OKMJYJNUCNXZIC-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 128.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.57
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-hydroxymethyl]amino]-3-methoxypiperidin-1-yl]-4-(4-piperidin-1-ylpyrimidin-2-yl)-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[4-[[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-hydroxymethyl]amino]-3-methoxypiperidin-1-yl]-4-(4-piperidin-1-ylpyrimidin-2-yl)-1,3-thiazole-5-carboxylate (CID 91173503) is methyl 2-[4-[[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-hydroxymethyl]amino]-3-methoxypiperidin-1-yl]-4-(4-piperidin-1-ylpyrimidin-2-yl)-1,3-thiazole-5-carboxylate.

What is the SMILES notation for methyl 2-[4-[[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-hydroxymethyl]amino]-3-methoxypiperidin-1-yl]-4-(4-piperidin-1-ylpyrimidin-2-yl)-1,3-thiazole-5-carboxylate?

The canonical SMILES for methyl 2-[4-[[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-hydroxymethyl]amino]-3-methoxypiperidin-1-yl]-4-(4-piperidin-1-ylpyrimidin-2-yl)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2CCC(NC(O)c3[nH]c(C)c(Cl)c3Cl)C(OC)C2)nc1-c1nccc(N2CCCCC2)n1.

What is the InChIKey of methyl 2-[4-[[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-hydroxymethyl]amino]-3-methoxypiperidin-1-yl]-4-(4-piperidin-1-ylpyrimidin-2-yl)-1,3-thiazole-5-carboxylate?

The InChIKey is OKMJYJNUCNXZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33Cl2N7O4S/c1-14-18(27)19(28)20(30-14)24(36)31-15-8-12-35(13-16(15)38-2)26-33-21(22(40-26)25(37)39-3)23-29-9-7-17(32-23)34-10-5-4-6-11-34/h7,9,15-16,24,30-31,36H,4-6,8,10-13H2,1-3H3.

What are the key properties of methyl 2-[4-[[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-hydroxymethyl]amino]-3-methoxypiperidin-1-yl]-4-(4-piperidin-1-ylpyrimidin-2-yl)-1,3-thiazole-5-carboxylate?

methyl 2-[4-[[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-hydroxymethyl]amino]-3-methoxypiperidin-1-yl]-4-(4-piperidin-1-ylpyrimidin-2-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 610.57 g/mol, XLogP of 4.19, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-hydroxymethyl]amino]-3-methoxypiperidin-1-yl]-4-(4-piperidin-1-ylpyrimidin-2-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 91173503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).