(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2R)-but-3-en-2-yl]amino]-6-methyl-3-(1-methylbenzimidazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C28H26BrF3N6O2 — CID 166535153

About (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2R)-but-3-en-2-yl]amino]-6-methyl-3-(1-methylbenzimidazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2R)-but-3-en-2-yl]amino]-6-methyl-3-(1-methylbenzimidazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 166535153) has the molecular formula C28H26BrF3N6O2 and a molecular weight of 615.45 g/mol. Its IUPAC name is (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2R)-but-3-en-2-yl]amino]-6-methyl-3-(1-methylbenzimidazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2R)-but-3-en-2-yl]amino]-6-methyl-3-(1-methylbenzimidazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 166535153
• Molecular Formula: C28H26BrF3N6O2
• Molecular Weight: 615.45 g/mol
• Exact Mass: 614.13
• IUPAC Name: (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2R)-but-3-en-2-yl]amino]-6-methyl-3-(1-methylbenzimidazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• SMILES: C=C[C@@H](C)Nc1nc2c(c(=O)n1-c1ccc3c(c1)ncn3C)C[C@@H](C)N(C(=O)c1ccc(Br)c(C(F)(F)F)c1)C2
• InChI: InChI=1S/C28H26BrF3N6O2/c1-5-15(2)34-27-35-23-13-37(25(39)17-6-8-21(29)20(11-17)28(30,31)32)16(3)10-19(23)26(40)38(27)18-7-9-24-22(12-18)33-14-36(24)4/h5-9,11-12,14-16H,1,10,13H2,2-4H3,(H,34,35)/t15-,16-/m1/s1
• InChIKey: JOQYZWSPDPKYBT-HZPDHXFCSA-N
• XLogP: 5.47
• TPSA: 85.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.45
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2R)-but-3-en-2-yl]amino]-6-methyl-3-(1-methylbenzimidazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2R)-but-3-en-2-yl]amino]-6-methyl-3-(1-methylbenzimidazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 166535153) is (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2R)-but-3-en-2-yl]amino]-6-methyl-3-(1-methylbenzimidazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

What is the SMILES notation for (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2R)-but-3-en-2-yl]amino]-6-methyl-3-(1-methylbenzimidazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2R)-but-3-en-2-yl]amino]-6-methyl-3-(1-methylbenzimidazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is C=C[C@@H](C)Nc1nc2c(c(=O)n1-c1ccc3c(c1)ncn3C)C[C@@H](C)N(C(=O)c1ccc(Br)c(C(F)(F)F)c1)C2.

What is the InChIKey of (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2R)-but-3-en-2-yl]amino]-6-methyl-3-(1-methylbenzimidazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The InChIKey is JOQYZWSPDPKYBT-HZPDHXFCSA-N. The full InChI is InChI=1S/C28H26BrF3N6O2/c1-5-15(2)34-27-35-23-13-37(25(39)17-6-8-21(29)20(11-17)28(30,31)32)16(3)10-19(23)26(40)38(27)18-7-9-24-22(12-18)33-14-36(24)4/h5-9,11-12,14-16H,1,10,13H2,2-4H3,(H,34,35)/t15-,16-/m1/s1.

What are the key properties of (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2R)-but-3-en-2-yl]amino]-6-methyl-3-(1-methylbenzimidazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2R)-but-3-en-2-yl]amino]-6-methyl-3-(1-methylbenzimidazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 615.45 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2R)-but-3-en-2-yl]amino]-6-methyl-3-(1-methylbenzimidazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 166535153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).