ethyl (2R,3R)-3-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbonyl]oxirane-2-carboxylate

C33H34ClFN6O5 — CID 164622769

IUPACethyl (2R,3R)-3-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbonyl]oxirane-2-carboxylate
SMILESCCOC(=O)[C@@H]1O[C@H]1C(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C33H34ClFN6O5/c1-6-45-32(43)28-27(46-28)31(42)39-13-14-40(19(5)16-39)29-21-15-22(34)25(20-9-7-8-10-23(20)35)37-30(21)41(33(44)38-29)26-18(4)11-12-36-24(26)17(2)3/h7-12,15,17,19,27-28H,6,13-14,16H2,1-5H3/t19-,27+,28+/m0/s1
InChIKeyAFIYRNYNWQYKSR-DTHMXLAUSA-N
MW649.12 g/mol
LogP4.43
Rot. Bonds7

About ethyl (2R,3R)-3-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbonyl]oxirane-2-carboxylate

ethyl (2R,3R)-3-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbonyl]oxirane-2-carboxylate (PubChem CID 164622769) has the molecular formula C33H34ClFN6O5 and a molecular weight of 649.12 g/mol. Its IUPAC name is ethyl (2R,3R)-3-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbonyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbonyl]oxirane-2-carboxylate
PubChem CID164622769
Molecular FormulaC33H34ClFN6O5
Molecular Weight649.12 g/mol
Exact Mass648.23
IUPAC Nameethyl (2R,3R)-3-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbonyl]oxirane-2-carboxylate
SMILESCCOC(=O)[C@@H]1O[C@H]1C(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C33H34ClFN6O5/c1-6-45-32(43)28-27(46-28)31(42)39-13-14-40(19(5)16-39)29-21-15-22(34)25(20-9-7-8-10-23(20)35)37-30(21)41(33(44)38-29)26-18(4)11-12-36-24(26)17(2)3/h7-12,15,17,19,27-28H,6,13-14,16H2,1-5H3/t19-,27+,28+/m0/s1
InChIKeyAFIYRNYNWQYKSR-DTHMXLAUSA-N
XLogP4.43
TPSA123.05 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.12
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze ethyl (2R,3R)-3-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbonyl]oxirane-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbonyl]oxirane-2-carboxylate?
The IUPAC name of ethyl (2R,3R)-3-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbonyl]oxirane-2-carboxylate (CID 164622769) is ethyl (2R,3R)-3-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbonyl]oxirane-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-3-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbonyl]oxirane-2-carboxylate?
The canonical SMILES for ethyl (2R,3R)-3-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbonyl]oxirane-2-carboxylate is CCOC(=O)[C@@H]1O[C@H]1C(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.
What is the InChIKey of ethyl (2R,3R)-3-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbonyl]oxirane-2-carboxylate?
The InChIKey is AFIYRNYNWQYKSR-DTHMXLAUSA-N. The full InChI is InChI=1S/C33H34ClFN6O5/c1-6-45-32(43)28-27(46-28)31(42)39-13-14-40(19(5)16-39)29-21-15-22(34)25(20-9-7-8-10-23(20)35)37-30(21)41(33(44)38-29)26-18(4)11-12-36-24(26)17(2)3/h7-12,15,17,19,27-28H,6,13-14,16H2,1-5H3/t19-,27+,28+/m0/s1.
What are the key properties of ethyl (2R,3R)-3-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbonyl]oxirane-2-carboxylate?
ethyl (2R,3R)-3-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbonyl]oxirane-2-carboxylate has a molecular weight of 649.12 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbonyl]oxirane-2-carboxylate is sourced from PubChem (CID 164622769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).