methyl (4R)-6-[[(8aS)-2-[4-[2-[[bis(2-hydroxyethyl)amino]methyl]-1H-imidazol-5-yl]phenyl]-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C36H41ClFN9O5S — CID 137385884

About methyl (4R)-6-[[(8aS)-2-[4-[2-[[bis(2-hydroxyethyl)amino]methyl]-1H-imidazol-5-yl]phenyl]-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

methyl (4R)-6-[[(8aS)-2-[4-[2-[[bis(2-hydroxyethyl)amino]methyl]-1H-imidazol-5-yl]phenyl]-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 137385884) has the molecular formula C36H41ClFN9O5S and a molecular weight of 766.30 g/mol. Its IUPAC name is methyl (4R)-6-[[(8aS)-2-[4-[2-[[bis(2-hydroxyethyl)amino]methyl]-1H-imidazol-5-yl]phenyl]-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (4R)-6-[[(8aS)-2-[4-[2-[[bis(2-hydroxyethyl)amino]methyl]-1H-imidazol-5-yl]phenyl]-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 137385884
• Molecular Formula: C36H41ClFN9O5S
• Molecular Weight: 766.30 g/mol
• Exact Mass: 765.26
• IUPAC Name: methyl (4R)-6-[[(8aS)-2-[4-[2-[[bis(2-hydroxyethyl)amino]methyl]-1H-imidazol-5-yl]phenyl]-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(CN2CCN3C(O)N(c4ccc(-c5cnc(CN(CCO)CCO)[nH]5)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
• InChI: InChI=1S/C36H41ClFN9O5S/c1-52-35(50)31-29(42-33(34-39-8-15-53-34)43-32(31)26-7-4-23(38)16-27(26)37)20-45-9-10-46-25(18-45)19-47(36(46)51)24-5-2-22(3-6-24)28-17-40-30(41-28)21-44(11-13-48)12-14-49/h2-8,15-17,25,32,36,48-49,51H,9-14,18-21H2,1H3,(H,40,41)(H,42,43)/t25-,32-,36?/m0/s1
• InChIKey: NPYRFCSBQZSPEF-IHBUOKDLSA-N
• XLogP: 2.41
• TPSA: 165.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.30
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-6-[[(8aS)-2-[4-[2-[[bis(2-hydroxyethyl)amino]methyl]-1H-imidazol-5-yl]phenyl]-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl (4R)-6-[[(8aS)-2-[4-[2-[[bis(2-hydroxyethyl)amino]methyl]-1H-imidazol-5-yl]phenyl]-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 137385884) is methyl (4R)-6-[[(8aS)-2-[4-[2-[[bis(2-hydroxyethyl)amino]methyl]-1H-imidazol-5-yl]phenyl]-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl (4R)-6-[[(8aS)-2-[4-[2-[[bis(2-hydroxyethyl)amino]methyl]-1H-imidazol-5-yl]phenyl]-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl (4R)-6-[[(8aS)-2-[4-[2-[[bis(2-hydroxyethyl)amino]methyl]-1H-imidazol-5-yl]phenyl]-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(CN2CCN3C(O)N(c4ccc(-c5cnc(CN(CCO)CCO)[nH]5)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.

What is the InChIKey of methyl (4R)-6-[[(8aS)-2-[4-[2-[[bis(2-hydroxyethyl)amino]methyl]-1H-imidazol-5-yl]phenyl]-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is NPYRFCSBQZSPEF-IHBUOKDLSA-N. The full InChI is InChI=1S/C36H41ClFN9O5S/c1-52-35(50)31-29(42-33(34-39-8-15-53-34)43-32(31)26-7-4-23(38)16-27(26)37)20-45-9-10-46-25(18-45)19-47(36(46)51)24-5-2-22(3-6-24)28-17-40-30(41-28)21-44(11-13-48)12-14-49/h2-8,15-17,25,32,36,48-49,51H,9-14,18-21H2,1H3,(H,40,41)(H,42,43)/t25-,32-,36?/m0/s1.

What are the key properties of methyl (4R)-6-[[(8aS)-2-[4-[2-[[bis(2-hydroxyethyl)amino]methyl]-1H-imidazol-5-yl]phenyl]-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

methyl (4R)-6-[[(8aS)-2-[4-[2-[[bis(2-hydroxyethyl)amino]methyl]-1H-imidazol-5-yl]phenyl]-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 766.30 g/mol, XLogP of 2.41, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-6-[[(8aS)-2-[4-[2-[[bis(2-hydroxyethyl)amino]methyl]-1H-imidazol-5-yl]phenyl]-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 137385884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).