ethyl 6-[[2-(4,5-dimethyl-2-pyridinyl)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C25H29FN6O3S — CID 167108083

IUPACethyl 6-[[2-(4,5-dimethyl-2-pyridinyl)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCC3(F)C(=O)N(c4cc(C)c(C)cn4)CC3C2)NC(c2nccs2)=NC1
InChIInChI=1S/C25H29FN6O3S/c1-4-35-23(33)18-11-29-21(22-27-6-8-36-22)30-19(18)14-31-7-5-25(26)17(12-31)13-32(24(25)34)20-9-15(2)16(3)10-28-20/h6,8-10,17H,4-5,7,11-14H2,1-3H3,(H,29,30)
InChIKeyCIPJGTCSMHHXKV-UHFFFAOYSA-N
MW512.61 g/mol
LogP2.40
Rot. Bonds6

About ethyl 6-[[2-(4,5-dimethyl-2-pyridinyl)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

ethyl 6-[[2-(4,5-dimethyl-2-pyridinyl)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 167108083) has the molecular formula C25H29FN6O3S and a molecular weight of 512.61 g/mol. Its IUPAC name is ethyl 6-[[2-(4,5-dimethyl-2-pyridinyl)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[2-(4,5-dimethyl-2-pyridinyl)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID167108083
Molecular FormulaC25H29FN6O3S
Molecular Weight512.61 g/mol
Exact Mass512.20
IUPAC Nameethyl 6-[[2-(4,5-dimethyl-2-pyridinyl)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCC3(F)C(=O)N(c4cc(C)c(C)cn4)CC3C2)NC(c2nccs2)=NC1
InChIInChI=1S/C25H29FN6O3S/c1-4-35-23(33)18-11-29-21(22-27-6-8-36-22)30-19(18)14-31-7-5-25(26)17(12-31)13-32(24(25)34)20-9-15(2)16(3)10-28-20/h6,8-10,17H,4-5,7,11-14H2,1-3H3,(H,29,30)
InChIKeyCIPJGTCSMHHXKV-UHFFFAOYSA-N
XLogP2.40
TPSA100.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 6-[[2-(4,5-dimethyl-2-pyridinyl)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-[(2-methylmorpholin-4-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 144930165
3-[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-methanethioylpiperazin-2-yl]methyl-methylamino]-2,2-dimethylpropanoic acid
CID 155421107
3-[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-5-fluorobenzoic acid
CID 163394177
2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-fluoropiperidin-3-yl]methoxy]acetic acid
CID 142350412
4-[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-cyclopropylbenzoic acid
CID 163394180
4-[(3aR,7aS)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-3-chlorobenzoic acid
CID 163394289
2-[[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-methylpiperazin-2-yl]methyl-methanethioylamino]methyl]butanoic acid
CID 154953770
3-[3-[7a-fluoro-5-[[5-formyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]butanoic acid
CID 167108048
(E)-3-[3-[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]prop-2-enoic acid
CID 163394233
4-[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-propan-2-ylbenzoic acid
CID 163394273
3-cyclopropyl-4-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-4-methylpiperidin-3-yl]methyl-formylamino]benzoic acid
CID 167108425
3-[[(7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]methyl]benzoic acid
CID 167108440

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[2-(4,5-dimethyl-2-pyridinyl)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[2-(4,5-dimethyl-2-pyridinyl)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 167108083) is ethyl 6-[[2-(4,5-dimethyl-2-pyridinyl)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[2-(4,5-dimethyl-2-pyridinyl)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[2-(4,5-dimethyl-2-pyridinyl)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCC3(F)C(=O)N(c4cc(C)c(C)cn4)CC3C2)NC(c2nccs2)=NC1.
What is the InChIKey of ethyl 6-[[2-(4,5-dimethyl-2-pyridinyl)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is CIPJGTCSMHHXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O3S/c1-4-35-23(33)18-11-29-21(22-27-6-8-36-22)30-19(18)14-31-7-5-25(26)17(12-31)13-32(24(25)34)20-9-15(2)16(3)10-28-20/h6,8-10,17H,4-5,7,11-14H2,1-3H3,(H,29,30).
What are the key properties of ethyl 6-[[2-(4,5-dimethyl-2-pyridinyl)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
ethyl 6-[[2-(4,5-dimethyl-2-pyridinyl)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 512.61 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[2-(4,5-dimethyl-2-pyridinyl)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 167108083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).