6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[(3R)-3-methyl-4-(4-methylpyrimidin-2-yl)piperazin-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid

C28H31ClN8O3 — CID 176864676

About 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[(3R)-3-methyl-4-(4-methylpyrimidin-2-yl)piperazin-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid

6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[(3R)-3-methyl-4-(4-methylpyrimidin-2-yl)piperazin-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 176864676) has the molecular formula C28H31ClN8O3 and a molecular weight of 563.06 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[(3R)-3-methyl-4-(4-methylpyrimidin-2-yl)piperazin-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[(3R)-3-methyl-4-(4-methylpyrimidin-2-yl)piperazin-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 176864676
• Molecular Formula: C28H31ClN8O3
• Molecular Weight: 563.06 g/mol
• Exact Mass: 562.22
• IUPAC Name: 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[(3R)-3-methyl-4-(4-methylpyrimidin-2-yl)piperazin-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
• SMILES: Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3CCN(c4nccc(C)n4)[C@H](C)C3)n(C)c(=O)c2c1
• InChI: InChI=1S/C28H31ClN8O3/c1-15-12-19(18(4)32-21-6-7-22(29)33-24(21)26(39)40)23-20(13-15)25(38)35(5)28(34-23)36-10-11-37(17(3)14-36)27-30-9-8-16(2)31-27/h6-9,12-13,17-18,32H,10-11,14H2,1-5H3,(H,39,40)/t17-,18-/m1/s1
• InChIKey: FFEIVPDDZSQMDF-QZTJIDSGSA-N
• XLogP: 3.98
• TPSA: 129.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.06
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[(3R)-3-methyl-4-(4-methylpyrimidin-2-yl)piperazin-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[(3R)-3-methyl-4-(4-methylpyrimidin-2-yl)piperazin-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 176864676) is 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[(3R)-3-methyl-4-(4-methylpyrimidin-2-yl)piperazin-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[(3R)-3-methyl-4-(4-methylpyrimidin-2-yl)piperazin-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[(3R)-3-methyl-4-(4-methylpyrimidin-2-yl)piperazin-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3CCN(c4nccc(C)n4)[C@H](C)C3)n(C)c(=O)c2c1.

What is the InChIKey of 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[(3R)-3-methyl-4-(4-methylpyrimidin-2-yl)piperazin-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The InChIKey is FFEIVPDDZSQMDF-QZTJIDSGSA-N. The full InChI is InChI=1S/C28H31ClN8O3/c1-15-12-19(18(4)32-21-6-7-22(29)33-24(21)26(39)40)23-20(13-15)25(38)35(5)28(34-23)36-10-11-37(17(3)14-36)27-30-9-8-16(2)31-27/h6-9,12-13,17-18,32H,10-11,14H2,1-5H3,(H,39,40)/t17-,18-/m1/s1.

What are the key properties of 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[(3R)-3-methyl-4-(4-methylpyrimidin-2-yl)piperazin-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[(3R)-3-methyl-4-(4-methylpyrimidin-2-yl)piperazin-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 563.06 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[(3R)-3-methyl-4-(4-methylpyrimidin-2-yl)piperazin-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 176864676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).