methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[2,3-difluoro-5-[(5R)-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenoxy]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C34H26ClF3N8O3S — CID 175343604

IUPACmethyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[2,3-difluoro-5-[(5R)-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenoxy]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(COc2cc(N3CCc4nc(-c5ncccn5)ncc4[C@H]3C)cc(F)c2F)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C34H26ClF3N8O3S/c1-17-21-15-42-31(30-39-7-3-8-40-30)43-24(21)6-10-46(17)19-13-23(37)28(38)26(14-19)49-16-25-27(34(47)48-2)29(20-5-4-18(36)12-22(20)35)45-32(44-25)33-41-9-11-50-33/h3-5,7-9,11-15,17,29H,6,10,16H2,1-2H3,(H,44,45)/t17-,29+/m1/s1
InChIKeyTWWCECHCWKAWEZ-JWRCQZCYSA-N
MW719.15 g/mol
LogP6.18
Rot. Bonds8

About methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[2,3-difluoro-5-[(5R)-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenoxy]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[2,3-difluoro-5-[(5R)-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenoxy]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 175343604) has the molecular formula C34H26ClF3N8O3S and a molecular weight of 719.15 g/mol. Its IUPAC name is methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[2,3-difluoro-5-[(5R)-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenoxy]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[2,3-difluoro-5-[(5R)-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenoxy]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID175343604
Molecular FormulaC34H26ClF3N8O3S
Molecular Weight719.15 g/mol
Exact Mass718.15
IUPAC Namemethyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[2,3-difluoro-5-[(5R)-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenoxy]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(COc2cc(N3CCc4nc(-c5ncccn5)ncc4[C@H]3C)cc(F)c2F)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C34H26ClF3N8O3S/c1-17-21-15-42-31(30-39-7-3-8-40-30)43-24(21)6-10-46(17)19-13-23(37)28(38)26(14-19)49-16-25-27(34(47)48-2)29(20-5-4-18(36)12-22(20)35)45-32(44-25)33-41-9-11-50-33/h3-5,7-9,11-15,17,29H,6,10,16H2,1-2H3,(H,44,45)/t17-,29+/m1/s1
InChIKeyTWWCECHCWKAWEZ-JWRCQZCYSA-N
XLogP6.18
TPSA127.61 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500719.15
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[2,3-difluoro-5-[(5R)-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenoxy]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-[4-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]piperazine-2-carboxylic acid
CID 142613536
(4R)-4-(2-chloro-4-fluorophenyl)-6-[[(3R)-3-[[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl-methylamino]methyl]morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid
CID 155250626
tert-butyl (3R)-3-[[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl-methylamino]methyl]morpholine-4-carboxylate;6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexan-1-amine;methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(3R)-3-[[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl-methylamino]methyl]morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 158759730
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 4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-(morpholin-4-ylmethyl)-1,4-dihydropyrimidine-5-carboxylate;methyl 4-(2,4-dichlorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 157111737
2-[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]-1,3-thiazole-5-carboxylic acid
CID 155089943
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
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
4-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
CID 73295971
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 (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(3S)-3-(dihydroxymethyl)morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 156568576
2-amino-4-[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazin-1-yl]butanoic acid
CID 155250704

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[2,3-difluoro-5-[(5R)-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenoxy]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[2,3-difluoro-5-[(5R)-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenoxy]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 175343604) is methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[2,3-difluoro-5-[(5R)-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenoxy]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[2,3-difluoro-5-[(5R)-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenoxy]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[2,3-difluoro-5-[(5R)-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenoxy]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(COc2cc(N3CCc4nc(-c5ncccn5)ncc4[C@H]3C)cc(F)c2F)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.
What is the InChIKey of methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[2,3-difluoro-5-[(5R)-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenoxy]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is TWWCECHCWKAWEZ-JWRCQZCYSA-N. The full InChI is InChI=1S/C34H26ClF3N8O3S/c1-17-21-15-42-31(30-39-7-3-8-40-30)43-24(21)6-10-46(17)19-13-23(37)28(38)26(14-19)49-16-25-27(34(47)48-2)29(20-5-4-18(36)12-22(20)35)45-32(44-25)33-41-9-11-50-33/h3-5,7-9,11-15,17,29H,6,10,16H2,1-2H3,(H,44,45)/t17-,29+/m1/s1.
What are the key properties of methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[2,3-difluoro-5-[(5R)-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenoxy]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[2,3-difluoro-5-[(5R)-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenoxy]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 719.15 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[2,3-difluoro-5-[(5R)-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenoxy]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 175343604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).