[(4S)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate

C25H27N5O5 — CID 37228190

IUPAC[(4S)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2cc(C)nc3c2cnn3C(C)C)NC(=O)N[C@H]1c1ccccc1
InChIInChI=1S/C25H27N5O5/c1-5-34-24(32)20-19(28-25(33)29-21(20)16-9-7-6-8-10-16)13-35-23(31)17-11-15(4)27-22-18(17)12-26-30(22)14(2)3/h6-12,14,21H,5,13H2,1-4H3,(H2,28,29,33)/t21-/m0/s1
InChIKeyPIHMQBHJYWNCPB-NRFANRHFSA-N
MW477.52 g/mol
LogP3.35
Rot. Bonds7

About [(4S)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate

[(4S)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate (PubChem CID 37228190) has the molecular formula C25H27N5O5 and a molecular weight of 477.52 g/mol. Its IUPAC name is [(4S)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[(4S)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
PubChem CID37228190
Molecular FormulaC25H27N5O5
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC Name[(4S)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2cc(C)nc3c2cnn3C(C)C)NC(=O)N[C@H]1c1ccccc1
InChIInChI=1S/C25H27N5O5/c1-5-34-24(32)20-19(28-25(33)29-21(20)16-9-7-6-8-10-16)13-35-23(31)17-11-15(4)27-22-18(17)12-26-30(22)14(2)3/h6-12,14,21H,5,13H2,1-4H3,(H2,28,29,33)/t21-/m0/s1
InChIKeyPIHMQBHJYWNCPB-NRFANRHFSA-N
XLogP3.35
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(4S)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (4R)-6-[[2-(methylamino)benzoyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7542716
(5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl)methyl 7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 55665598
ethyl 6-[(2-ethoxypyridine-3-carbonyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4028683
ethyl (4R)-6-[(2-ethoxypyridine-3-carbonyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41152100
ethyl (4R)-6-[(4-hydroxybenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7866735
ethyl (4R)-6-[(2-fluoro-4-methoxybenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41190193
ethyl 6-[(2-chloro-4-fluorobenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42987720
ethyl (4R)-6-(iodomethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1109021
ethyl 2-oxo-4-phenyl-6-[(4-phenylbenzoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3413116
(5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl)methyl 1H-indazole-3-carboxylate
CID 42987716
ethyl (4S)-6-[(4-methylsulfanylbenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41188788
ethyl (4R)-2-oxo-4-phenyl-6-[[(2S)-2-phenylbutanoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7811397

Frequently Asked Questions

What is the IUPAC name of [(4S)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate?
The IUPAC name of [(4S)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate (CID 37228190) is [(4S)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [(4S)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate?
The canonical SMILES for [(4S)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate is CCOC(=O)C1=C(COC(=O)c2cc(C)nc3c2cnn3C(C)C)NC(=O)N[C@H]1c1ccccc1.
What is the InChIKey of [(4S)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate?
The InChIKey is PIHMQBHJYWNCPB-NRFANRHFSA-N. The full InChI is InChI=1S/C25H27N5O5/c1-5-34-24(32)20-19(28-25(33)29-21(20)16-9-7-6-8-10-16)13-35-23(31)17-11-15(4)27-22-18(17)12-26-30(22)14(2)3/h6-12,14,21H,5,13H2,1-4H3,(H2,28,29,33)/t21-/m0/s1.
What are the key properties of [(4S)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate?
[(4S)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate has a molecular weight of 477.52 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 37228190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).