tert-butyl (3R)-3-[7-chloro-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]piperidine-1-carboxylate

C24H28ClFN4O3 — CID 166590582

IUPACtert-butyl (3R)-3-[7-chloro-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCc1cccc(F)c1N1Cc2cnc(Cl)cc2N([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)C1=O
InChIInChI=1S/C24H28ClFN4O3/c1-15-7-5-9-18(26)21(15)29-13-16-12-27-20(25)11-19(16)30(22(29)31)17-8-6-10-28(14-17)23(32)33-24(2,3)4/h5,7,9,11-12,17H,6,8,10,13-14H2,1-4H3/t17-/m1/s1
InChIKeyYVOWOZVRPMVRGZ-QGZVFWFLSA-N
MW474.96 g/mol
LogP5.53
Rot. Bonds2

About tert-butyl (3R)-3-[7-chloro-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]piperidine-1-carboxylate

tert-butyl (3R)-3-[7-chloro-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 166590582) has the molecular formula C24H28ClFN4O3 and a molecular weight of 474.96 g/mol. Its IUPAC name is tert-butyl (3R)-3-[7-chloro-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[7-chloro-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]piperidine-1-carboxylate
PubChem CID166590582
Molecular FormulaC24H28ClFN4O3
Molecular Weight474.96 g/mol
Exact Mass474.18
IUPAC Nametert-butyl (3R)-3-[7-chloro-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCc1cccc(F)c1N1Cc2cnc(Cl)cc2N([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)C1=O
InChIInChI=1S/C24H28ClFN4O3/c1-15-7-5-9-18(26)21(15)29-13-16-12-27-20(25)11-19(16)30(22(29)31)17-8-6-10-28(14-17)23(32)33-24(2,3)4/h5,7,9,11-12,17H,6,8,10,13-14H2,1-4H3/t17-/m1/s1
InChIKeyYVOWOZVRPMVRGZ-QGZVFWFLSA-N
XLogP5.53
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.96
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl (3R)-3-[7-chloro-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]piperidine-1-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

1-[(3R)-azepan-3-yl]-7-chloro-3-(2-fluoro-6-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one
CID 166590565
tert-butyl (4R)-4-[7-[(2,4-dimethoxyphenyl)methylamino]-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]azepane-1-carboxylate
CID 175845523
7-(dimethylamino)-1-[(1S,3R)-3-(dimethylamino)cyclohexyl]-3-(2-fluoro-6-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one
CID 166590544
tert-butyl 3-(4-amino-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 68951813
tert-butyl (3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidine-1-carboxylate
CID 118114841
tert-butyl (3S)-3-[(3S,4S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 138622117
tert-butyl 3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 138622116
tert-butyl (3S)-3-[(2-chloro-5-formyl-4-pyridinyl)amino]piperidine-1-carboxylate
CID 166590506
tert-butyl 3-(7-oxo-5H-pyrrolo[3,4-d]pyrimidin-6-yl)piperidine-1-carboxylate
CID 138622089
tert-butyl (3S)-4-[7-chloro-1-(2,6-dimethylphenyl)-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 167088617
tert-butyl 3-[(2,6-difluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902536
tert-butyl (3R)-3-(5-methyl-6-oxopyridazin-1-yl)piperidine-1-carboxylate
CID 166162680

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[7-chloro-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[7-chloro-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 166590582) is tert-butyl (3R)-3-[7-chloro-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[7-chloro-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[7-chloro-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]piperidine-1-carboxylate is Cc1cccc(F)c1N1Cc2cnc(Cl)cc2N([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)C1=O.
What is the InChIKey of tert-butyl (3R)-3-[7-chloro-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The InChIKey is YVOWOZVRPMVRGZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H28ClFN4O3/c1-15-7-5-9-18(26)21(15)29-13-16-12-27-20(25)11-19(16)30(22(29)31)17-8-6-10-28(14-17)23(32)33-24(2,3)4/h5,7,9,11-12,17H,6,8,10,13-14H2,1-4H3/t17-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[7-chloro-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[7-chloro-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 474.96 g/mol, XLogP of 5.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[7-chloro-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 166590582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).