methyl 4-(2-chloro-4-fluorophenyl)-6-[[2-[4-[4-(morpholine-4-carbonyl)phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C39H37ClFN7O6S — CID 166779456

IUPACmethyl 4-(2-chloro-4-fluorophenyl)-6-[[2-[4-[4-(morpholine-4-carbonyl)phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5ccc(C(=O)N6CCOCC6)cc5)cc4)CC3C2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
InChIInChI=1S/C39H37ClFN7O6S/c1-52-38(50)33-32(43-35(36-42-12-19-55-36)44-34(33)30-11-4-25(41)20-31(30)40)23-45-13-14-47-27(21-45)22-48(39(47)51)26-5-9-29(10-6-26)54-28-7-2-24(3-8-28)37(49)46-15-17-53-18-16-46/h2-12,19-20,27,34H,13-18,21-23H2,1H3,(H,43,44)
InChIKeyQAVKTQYPZGQAGA-UHFFFAOYSA-N
MW786.29 g/mol
LogP5.34
Rot. Bonds9

About methyl 4-(2-chloro-4-fluorophenyl)-6-[[2-[4-[4-(morpholine-4-carbonyl)phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(2-chloro-4-fluorophenyl)-6-[[2-[4-[4-(morpholine-4-carbonyl)phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 166779456) has the molecular formula C39H37ClFN7O6S and a molecular weight of 786.29 g/mol. Its IUPAC name is methyl 4-(2-chloro-4-fluorophenyl)-6-[[2-[4-[4-(morpholine-4-carbonyl)phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chloro-4-fluorophenyl)-6-[[2-[4-[4-(morpholine-4-carbonyl)phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID166779456
Molecular FormulaC39H37ClFN7O6S
Molecular Weight786.29 g/mol
Exact Mass785.22
IUPAC Namemethyl 4-(2-chloro-4-fluorophenyl)-6-[[2-[4-[4-(morpholine-4-carbonyl)phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5ccc(C(=O)N6CCOCC6)cc5)cc4)CC3C2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
InChIInChI=1S/C39H37ClFN7O6S/c1-52-38(50)33-32(43-35(36-42-12-19-55-36)44-34(33)30-11-4-25(41)20-31(30)40)23-45-13-14-47-27(21-45)22-48(39(47)51)26-5-9-29(10-6-26)54-28-7-2-24(3-8-28)37(49)46-15-17-53-18-16-46/h2-12,19-20,27,34H,13-18,21-23H2,1H3,(H,43,44)
InChIKeyQAVKTQYPZGQAGA-UHFFFAOYSA-N
XLogP5.34
TPSA129.14 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.29
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl 4-(2-chloro-4-fluorophenyl)-6-[[2-[4-[4-(morpholine-4-carbonyl)phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]benzoic acid;sulfuric acid
CID 175756202
5-[4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]phenyl]-2,2-dimethyl-5-oxopentanoic acid
CID 159491648
4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]-2-methylbenzoic acid;4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]benzoic acid
CID 157273616
methyl (4R)-6-[[(8aS)-3-oxo-2-[4-(2,2,2-trifluoroacetyl)phenyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 138583247
methyl 4-(2-chloro-4-fluorophenyl)-6-[[2-[4-[4-[(2-chlorophenyl)methylcarbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 166779444
2-[4-[(8aS)-7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]propanoic acid
CID 155097802
3-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]benzoic acid
CID 123211512
methyl (4R)-6-[[(8aS)-2-[4-(3-amino-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 138583103
3-[4-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoic acid
CID 155089774
3-[4-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]-2,2-dimethylpropanoic acid
CID 155089925
methyl (4R)-6-[[(8aS)-3-oxo-2-[3-(2-oxopropoxy)phenyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 158148454
methyl (4R)-6-[[(8aS)-2-(4-acetyl-2-fluorophenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 138582496

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-4-fluorophenyl)-6-[[2-[4-[4-(morpholine-4-carbonyl)phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(2-chloro-4-fluorophenyl)-6-[[2-[4-[4-(morpholine-4-carbonyl)phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 166779456) is methyl 4-(2-chloro-4-fluorophenyl)-6-[[2-[4-[4-(morpholine-4-carbonyl)phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(2-chloro-4-fluorophenyl)-6-[[2-[4-[4-(morpholine-4-carbonyl)phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(2-chloro-4-fluorophenyl)-6-[[2-[4-[4-(morpholine-4-carbonyl)phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5ccc(C(=O)N6CCOCC6)cc5)cc4)CC3C2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl.
What is the InChIKey of methyl 4-(2-chloro-4-fluorophenyl)-6-[[2-[4-[4-(morpholine-4-carbonyl)phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is QAVKTQYPZGQAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37ClFN7O6S/c1-52-38(50)33-32(43-35(36-42-12-19-55-36)44-34(33)30-11-4-25(41)20-31(30)40)23-45-13-14-47-27(21-45)22-48(39(47)51)26-5-9-29(10-6-26)54-28-7-2-24(3-8-28)37(49)46-15-17-53-18-16-46/h2-12,19-20,27,34H,13-18,21-23H2,1H3,(H,43,44).
What are the key properties of methyl 4-(2-chloro-4-fluorophenyl)-6-[[2-[4-[4-(morpholine-4-carbonyl)phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
methyl 4-(2-chloro-4-fluorophenyl)-6-[[2-[4-[4-(morpholine-4-carbonyl)phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 786.29 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chloro-4-fluorophenyl)-6-[[2-[4-[4-(morpholine-4-carbonyl)phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 166779456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).