4-[(6R)-7-(4-bromo-2-chloro-5-fluorobenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide

C26H26BrClFN5O3 — CID 155113364

About 4-[(6R)-7-(4-bromo-2-chloro-5-fluorobenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide

4-[(6R)-7-(4-bromo-2-chloro-5-fluorobenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (PubChem CID 155113364) has the molecular formula C26H26BrClFN5O3 and a molecular weight of 590.88 g/mol. Its IUPAC name is 4-[(6R)-7-(4-bromo-2-chloro-5-fluorobenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[(6R)-7-(4-bromo-2-chloro-5-fluorobenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
• PubChem CID: 155113364
• Molecular Formula: C26H26BrClFN5O3
• Molecular Weight: 590.88 g/mol
• Exact Mass: 589.09
• IUPAC Name: 4-[(6R)-7-(4-bromo-2-chloro-5-fluorobenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(-n2c(NC(C)C)nc3c(c2=O)C[C@@H](C)N(C(=O)c2cc(F)c(Br)cc2Cl)C3)cc1
• InChI: InChI=1S/C26H26BrClFN5O3/c1-13(2)31-26-32-22-12-33(24(36)17-10-21(29)19(27)11-20(17)28)14(3)9-18(22)25(37)34(26)16-7-5-15(6-8-16)23(35)30-4/h5-8,10-11,13-14H,9,12H2,1-4H3,(H,30,35)(H,31,32)/t14-/m1/s1
• InChIKey: LQUFDFILIBTIBC-CQSZACIVSA-N
• XLogP: 4.55
• TPSA: 96.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.88
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(6R)-7-(4-bromo-2-chloro-5-fluorobenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

The IUPAC name of 4-[(6R)-7-(4-bromo-2-chloro-5-fluorobenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (CID 155113364) is 4-[(6R)-7-(4-bromo-2-chloro-5-fluorobenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide.

What is the SMILES notation for 4-[(6R)-7-(4-bromo-2-chloro-5-fluorobenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

The canonical SMILES for 4-[(6R)-7-(4-bromo-2-chloro-5-fluorobenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is CNC(=O)c1ccc(-n2c(NC(C)C)nc3c(c2=O)C[C@@H](C)N(C(=O)c2cc(F)c(Br)cc2Cl)C3)cc1.

What is the InChIKey of 4-[(6R)-7-(4-bromo-2-chloro-5-fluorobenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

The InChIKey is LQUFDFILIBTIBC-CQSZACIVSA-N. The full InChI is InChI=1S/C26H26BrClFN5O3/c1-13(2)31-26-32-22-12-33(24(36)17-10-21(29)19(27)11-20(17)28)14(3)9-18(22)25(37)34(26)16-7-5-15(6-8-16)23(35)30-4/h5-8,10-11,13-14H,9,12H2,1-4H3,(H,30,35)(H,31,32)/t14-/m1/s1.

What are the key properties of 4-[(6R)-7-(4-bromo-2-chloro-5-fluorobenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

4-[(6R)-7-(4-bromo-2-chloro-5-fluorobenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide has a molecular weight of 590.88 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6R)-7-(4-bromo-2-chloro-5-fluorobenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is sourced from PubChem (CID 155113364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).