methyl (4R)-6-[[(8aS)-2-[3-(4-methoxyphenyl)prop-2-ynyl]-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

C32H30ClFN6O4S — CID 137385272

IUPACmethyl (4R)-6-[[(8aS)-2-[3-(4-methoxyphenyl)prop-2-ynyl]-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
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(CC#Cc4ccc(OC)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C32H30ClFN6O4S/c1-43-23-8-5-20(6-9-23)4-3-12-39-18-22-17-38(13-14-40(22)32(39)42)19-26-27(31(41)44-2)28(24-10-7-21(34)16-25(24)33)37-29(36-26)30-35-11-15-45-30/h5-11,15-16,22,28H,12-14,17-19H2,1-2H3,(H,36,37)/t22-,28-/m0/s1
InChIKeyGBSPJAXPSVFQOB-DWACAAAGSA-N
MW649.15 g/mol
LogP3.94
Rot. Bonds7

About methyl (4R)-6-[[(8aS)-2-[3-(4-methoxyphenyl)prop-2-ynyl]-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

methyl (4R)-6-[[(8aS)-2-[3-(4-methoxyphenyl)prop-2-ynyl]-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 (PubChem CID 137385272) has the molecular formula C32H30ClFN6O4S and a molecular weight of 649.15 g/mol. Its IUPAC name is methyl (4R)-6-[[(8aS)-2-[3-(4-methoxyphenyl)prop-2-ynyl]-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.

Molecular Properties

Compound Namemethyl (4R)-6-[[(8aS)-2-[3-(4-methoxyphenyl)prop-2-ynyl]-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
PubChem CID137385272
Molecular FormulaC32H30ClFN6O4S
Molecular Weight649.15 g/mol
Exact Mass648.17
IUPAC Namemethyl (4R)-6-[[(8aS)-2-[3-(4-methoxyphenyl)prop-2-ynyl]-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
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(CC#Cc4ccc(OC)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C32H30ClFN6O4S/c1-43-23-8-5-20(6-9-23)4-3-12-39-18-22-17-38(13-14-40(22)32(39)42)19-26-27(31(41)44-2)28(24-10-7-21(34)16-25(24)33)37-29(36-26)30-35-11-15-45-30/h5-11,15-16,22,28H,12-14,17-19H2,1-2H3,(H,36,37)/t22-,28-/m0/s1
InChIKeyGBSPJAXPSVFQOB-DWACAAAGSA-N
XLogP3.94
TPSA99.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.15
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (4R)-6-[[(8aS)-2-[3-(4-methoxyphenyl)prop-2-ynyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-6-[[(8aS)-2-[3-(4-methoxyphenyl)prop-2-ynyl]-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?
The IUPAC name of methyl (4R)-6-[[(8aS)-2-[3-(4-methoxyphenyl)prop-2-ynyl]-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 137385272) is methyl (4R)-6-[[(8aS)-2-[3-(4-methoxyphenyl)prop-2-ynyl]-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.
What is the SMILES notation for methyl (4R)-6-[[(8aS)-2-[3-(4-methoxyphenyl)prop-2-ynyl]-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?
The canonical SMILES for methyl (4R)-6-[[(8aS)-2-[3-(4-methoxyphenyl)prop-2-ynyl]-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 is COC(=O)C1=C(CN2CCN3C(=O)N(CC#Cc4ccc(OC)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.
What is the InChIKey of methyl (4R)-6-[[(8aS)-2-[3-(4-methoxyphenyl)prop-2-ynyl]-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?
The InChIKey is GBSPJAXPSVFQOB-DWACAAAGSA-N. The full InChI is InChI=1S/C32H30ClFN6O4S/c1-43-23-8-5-20(6-9-23)4-3-12-39-18-22-17-38(13-14-40(22)32(39)42)19-26-27(31(41)44-2)28(24-10-7-21(34)16-25(24)33)37-29(36-26)30-35-11-15-45-30/h5-11,15-16,22,28H,12-14,17-19H2,1-2H3,(H,36,37)/t22-,28-/m0/s1.
What are the key properties of methyl (4R)-6-[[(8aS)-2-[3-(4-methoxyphenyl)prop-2-ynyl]-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?
methyl (4R)-6-[[(8aS)-2-[3-(4-methoxyphenyl)prop-2-ynyl]-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 has a molecular weight of 649.15 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-6-[[(8aS)-2-[3-(4-methoxyphenyl)prop-2-ynyl]-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 is sourced from PubChem (CID 137385272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).