MtTMPK-IN-7

C₂₇H₂₉ClN₆O₃ — CID 154573942

About MtTMPK-IN-7

MtTMPK-IN-7 (PubChem CID 154573942) has the molecular formula C₂₇H₂₉ClN₆O₃ and a molecular weight of 521.02 g/mol. Its IUPAC name is 6-chloro-2-ethyl-N-[[4-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: MtTMPK-IN-7
• PubChem CID: 154573942
• Molecular Formula: C₂₇H₂₉ClN₆O₃
• Molecular Weight: 521.02 g/mol
• Exact Mass: 520.20
• IUPAC Name: 6-chloro-2-ethyl-N-[[4-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
• SMILES: CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCC(n3cc(C)c(=O)[nH]c3=O)CC2)cc1
• InChI: InChI=1S/C27H29ClN6O3/c1-3-22-24(34-16-19(28)6-9-23(34)30-22)26(36)29-14-18-4-7-20(8-5-18)32-12-10-21(11-13-32)33-15-17(2)25(35)31-27(33)37/h4-9,15-16,21H,3,10-14H2,1-2H3,(H,29,36)(H,31,35,37)
• InChIKey: FXBYHKZKOADXDT-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 104.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.02
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of MtTMPK-IN-7?

The IUPAC name of MtTMPK-IN-7 (CID 154573942) is 6-chloro-2-ethyl-N-[[4-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide.

What is the SMILES notation for MtTMPK-IN-7?

The canonical SMILES for MtTMPK-IN-7 is CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCC(n3cc(C)c(=O)[nH]c3=O)CC2)cc1.

What is the InChIKey of MtTMPK-IN-7?

The InChIKey is FXBYHKZKOADXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O3/c1-3-22-24(34-16-19(28)6-9-23(34)30-22)26(36)29-14-18-4-7-20(8-5-18)32-12-10-21(11-13-32)33-15-17(2)25(35)31-27(33)37/h4-9,15-16,21H,3,10-14H2,1-2H3,(H,29,36)(H,31,35,37).

What are the key properties of MtTMPK-IN-7?

MtTMPK-IN-7 has a molecular weight of 521.02 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for MtTMPK-IN-7 is sourced from PubChem (CID 154573942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154573942 — identifiers, structure, computed properties (public domain)

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