(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperazin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone;8-fluoro-4-(2-methyl-1,4-diazabicyclo[4.1.0]heptan-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidine

C49H57F4N9O4 — CID 176552496

About (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperazin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone;8-fluoro-4-(2-methyl-1,4-diazabicyclo[4.1.0]heptan-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidine

(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperazin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone;8-fluoro-4-(2-methyl-1,4-diazabicyclo[4.1.0]heptan-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidine (PubChem CID 176552496) has the molecular formula C49H57F4N9O4 and a molecular weight of 912.05 g/mol. Its IUPAC name is (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperazin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone;8-fluoro-4-(2-methyl-1,4-diazabicyclo[4.1.0]heptan-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperazin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone;8-fluoro-4-(2-methyl-1,4-diazabicyclo[4.1.0]heptan-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidine
• PubChem CID: 176552496
• Molecular Formula: C49H57F4N9O4
• Molecular Weight: 912.05 g/mol
• Exact Mass: 911.45
• IUPAC Name: (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperazin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone;8-fluoro-4-(2-methyl-1,4-diazabicyclo[4.1.0]heptan-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidine
• SMILES: CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCNCC4)cc3C2)c(O)cc1O.CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4ccccc4C(F)(F)F)ncc23)CC2CN12
• InChI: InChI=1S/C26H28F4N6O.C23H29N3O3/c1-15-11-35(12-17-13-36(15)17)24-19-10-31-22(18-7-3-4-8-20(18)26(28,29)30)21(27)23(19)32-25(33-24)37-14-16-6-5-9-34(16)2;1-15(2)19-10-20(22(28)11-21(19)27)23(29)26-13-17-4-3-16(9-18(17)14-26)12-25-7-5-24-6-8-25/h3-4,7-8,10,15-17H,5-6,9,11-14H2,1-2H3;3-4,9-11,15,24,27-28H,5-8,12-14H2,1-2H3/t15?,16-,17?,36?;/m0./s1
• InChIKey: NDIFEEPCAFPQGP-VRLDOSQHSA-N
• XLogP: 7.00
• TPSA: 133.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.05
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperazin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone;8-fluoro-4-(2-methyl-1,4-diazabicyclo[4.1.0]heptan-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidine?

The IUPAC name of (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperazin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone;8-fluoro-4-(2-methyl-1,4-diazabicyclo[4.1.0]heptan-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidine (CID 176552496) is (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperazin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone;8-fluoro-4-(2-methyl-1,4-diazabicyclo[4.1.0]heptan-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidine.

What is the SMILES notation for (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperazin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone;8-fluoro-4-(2-methyl-1,4-diazabicyclo[4.1.0]heptan-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidine?

The canonical SMILES for (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperazin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone;8-fluoro-4-(2-methyl-1,4-diazabicyclo[4.1.0]heptan-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidine is CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCNCC4)cc3C2)c(O)cc1O.CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4ccccc4C(F)(F)F)ncc23)CC2CN12.

What is the InChIKey of (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperazin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone;8-fluoro-4-(2-methyl-1,4-diazabicyclo[4.1.0]heptan-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidine?

The InChIKey is NDIFEEPCAFPQGP-VRLDOSQHSA-N. The full InChI is InChI=1S/C26H28F4N6O.C23H29N3O3/c1-15-11-35(12-17-13-36(15)17)24-19-10-31-22(18-7-3-4-8-20(18)26(28,29)30)21(27)23(19)32-25(33-24)37-14-16-6-5-9-34(16)2;1-15(2)19-10-20(22(28)11-21(19)27)23(29)26-13-17-4-3-16(9-18(17)14-26)12-25-7-5-24-6-8-25/h3-4,7-8,10,15-17H,5-6,9,11-14H2,1-2H3;3-4,9-11,15,24,27-28H,5-8,12-14H2,1-2H3/t15?,16-,17?,36?;/m0./s1.

What are the key properties of (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperazin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone;8-fluoro-4-(2-methyl-1,4-diazabicyclo[4.1.0]heptan-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidine?

(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperazin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone;8-fluoro-4-(2-methyl-1,4-diazabicyclo[4.1.0]heptan-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidine has a molecular weight of 912.05 g/mol, XLogP of 7.00, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperazin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone;8-fluoro-4-(2-methyl-1,4-diazabicyclo[4.1.0]heptan-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 176552496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).