tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)-4-fluoropiperidine-1-carboxylate;6-chloro-2-(4-fluoropiperidin-4-yl)-3H-pyrido[3,4-d]pyrimidin-4-one;formic acid

C30H34Cl2F2N8O6 — CID 167648743

IUPACtert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)-4-fluoropiperidine-1-carboxylate;6-chloro-2-(4-fluoropiperidin-4-yl)-3H-pyrido[3,4-d]pyrimidin-4-one;formic acid
SMILESCC(C)(C)OC(=O)N1CCC(F)(c2nc3cnc(Cl)cc3c(=O)[nH]2)CC1.O=CO.O=c1[nH]c(C2(F)CCNCC2)nc2cnc(Cl)cc12
InChIInChI=1S/C17H20ClFN4O3.C12H12ClFN4O.CH2O2/c1-16(2,3)26-15(25)23-6-4-17(19,5-7-23)14-21-11-9-20-12(18)8-10(11)13(24)22-14;13-9-5-7-8(6-16-9)17-11(18-10(7)19)12(14)1-3-15-4-2-12;2-1-3/h8-9H,4-7H2,1-3H3,(H,21,22,24);5-6,15H,1-4H2,(H,17,18,19);1H,(H,2,3)
InChIKeyQGMQNKLPYKLUOK-UHFFFAOYSA-N
MW711.55 g/mol
LogP4.39
Rot. Bonds2

About tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)-4-fluoropiperidine-1-carboxylate;6-chloro-2-(4-fluoropiperidin-4-yl)-3H-pyrido[3,4-d]pyrimidin-4-one;formic acid

tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)-4-fluoropiperidine-1-carboxylate;6-chloro-2-(4-fluoropiperidin-4-yl)-3H-pyrido[3,4-d]pyrimidin-4-one;formic acid (PubChem CID 167648743) has the molecular formula C30H34Cl2F2N8O6 and a molecular weight of 711.55 g/mol. Its IUPAC name is tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)-4-fluoropiperidine-1-carboxylate;6-chloro-2-(4-fluoropiperidin-4-yl)-3H-pyrido[3,4-d]pyrimidin-4-one;formic acid.

Molecular Properties

Compound Nametert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)-4-fluoropiperidine-1-carboxylate;6-chloro-2-(4-fluoropiperidin-4-yl)-3H-pyrido[3,4-d]pyrimidin-4-one;formic acid
PubChem CID167648743
Molecular FormulaC30H34Cl2F2N8O6
Molecular Weight711.55 g/mol
Exact Mass710.19
IUPAC Nametert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)-4-fluoropiperidine-1-carboxylate;6-chloro-2-(4-fluoropiperidin-4-yl)-3H-pyrido[3,4-d]pyrimidin-4-one;formic acid
SMILESCC(C)(C)OC(=O)N1CCC(F)(c2nc3cnc(Cl)cc3c(=O)[nH]2)CC1.O=CO.O=c1[nH]c(C2(F)CCNCC2)nc2cnc(Cl)cc12
InChIInChI=1S/C17H20ClFN4O3.C12H12ClFN4O.CH2O2/c1-16(2,3)26-15(25)23-6-4-17(19,5-7-23)14-21-11-9-20-12(18)8-10(11)13(24)22-14;13-9-5-7-8(6-16-9)17-11(18-10(7)19)12(14)1-3-15-4-2-12;2-1-3/h8-9H,4-7H2,1-3H3,(H,21,22,24);5-6,15H,1-4H2,(H,17,18,19);1H,(H,2,3)
InChIKeyQGMQNKLPYKLUOK-UHFFFAOYSA-N
XLogP4.39
TPSA196.15 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.55
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)-4-fluoropiperidine-1-carboxylate;6-chloro-2-(4-fluoropiperidin-4-yl)-3H-pyrido[3,4-d]pyrimidin-4-one;formic acid with MolForge

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Related Compounds

tert-butyl 4-fluoro-4-[8-fluoro-6-(2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxo-3H-quinazolin-2-yl]piperidine-1-carboxylate;8-fluoro-2-(4-fluoropiperidin-4-yl)-6-(2-methylimidazo[1,2-a]pyridin-6-yl)-3H-quinazolin-4-one;8-fluoro-2-(4-fluoro-1-propan-2-ylpiperidin-4-yl)-6-(2-methylimidazo[1,2-a]pyridin-6-yl)-3H-quinazolin-4-one;formic acid
CID 167676052
tert-butyl 4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carboxylate;6-(4-fluoropiperidin-4-yl)pyridine-3-carbonitrile
CID 159932461
tert-butyl 4-fluoro-4-[8-fluoro-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinazolin-2-yl]piperidine-1-carboxylate
CID 153382060
tert-butyl 2-[(5-bromo-2-chloro-4-pyridinyl)methyl]-2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate
CID 86701199
tert-butyl 4-fluoro-4-pyrimidin-2-ylpiperidine-1-carboxylate
CID 69455005
tert-butyl 4-(2,6-dichloro-4-pyridinyl)-4-methylpiperidine-1-carboxylate
CID 122503159
tert-butyl 4-fluoro-4-[5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]piperidine-1-carboxylate
CID 172716585
tert-butyl 2,7-diazaspiro[3.5]nonane-2-carboxylate;ethane
CID 168901437
3-benzyl-3,9-diazaspiro[5.5]undecane;tert-butyl 9-benzyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 159956828
tert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate
CID 151484896
tert-butyl (1R)-1-(6-chloro-2-pyridinyl)-2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate
CID 156736141
tert-butyl 6-(3-chloroisoquinolin-6-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 142379768

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)-4-fluoropiperidine-1-carboxylate;6-chloro-2-(4-fluoropiperidin-4-yl)-3H-pyrido[3,4-d]pyrimidin-4-one;formic acid?
The IUPAC name of tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)-4-fluoropiperidine-1-carboxylate;6-chloro-2-(4-fluoropiperidin-4-yl)-3H-pyrido[3,4-d]pyrimidin-4-one;formic acid (CID 167648743) is tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)-4-fluoropiperidine-1-carboxylate;6-chloro-2-(4-fluoropiperidin-4-yl)-3H-pyrido[3,4-d]pyrimidin-4-one;formic acid.
What is the SMILES notation for tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)-4-fluoropiperidine-1-carboxylate;6-chloro-2-(4-fluoropiperidin-4-yl)-3H-pyrido[3,4-d]pyrimidin-4-one;formic acid?
The canonical SMILES for tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)-4-fluoropiperidine-1-carboxylate;6-chloro-2-(4-fluoropiperidin-4-yl)-3H-pyrido[3,4-d]pyrimidin-4-one;formic acid is CC(C)(C)OC(=O)N1CCC(F)(c2nc3cnc(Cl)cc3c(=O)[nH]2)CC1.O=CO.O=c1[nH]c(C2(F)CCNCC2)nc2cnc(Cl)cc12.
What is the InChIKey of tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)-4-fluoropiperidine-1-carboxylate;6-chloro-2-(4-fluoropiperidin-4-yl)-3H-pyrido[3,4-d]pyrimidin-4-one;formic acid?
The InChIKey is QGMQNKLPYKLUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN4O3.C12H12ClFN4O.CH2O2/c1-16(2,3)26-15(25)23-6-4-17(19,5-7-23)14-21-11-9-20-12(18)8-10(11)13(24)22-14;13-9-5-7-8(6-16-9)17-11(18-10(7)19)12(14)1-3-15-4-2-12;2-1-3/h8-9H,4-7H2,1-3H3,(H,21,22,24);5-6,15H,1-4H2,(H,17,18,19);1H,(H,2,3).
What are the key properties of tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)-4-fluoropiperidine-1-carboxylate;6-chloro-2-(4-fluoropiperidin-4-yl)-3H-pyrido[3,4-d]pyrimidin-4-one;formic acid?
tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)-4-fluoropiperidine-1-carboxylate;6-chloro-2-(4-fluoropiperidin-4-yl)-3H-pyrido[3,4-d]pyrimidin-4-one;formic acid has a molecular weight of 711.55 g/mol, XLogP of 4.39, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)-4-fluoropiperidine-1-carboxylate;6-chloro-2-(4-fluoropiperidin-4-yl)-3H-pyrido[3,4-d]pyrimidin-4-one;formic acid is sourced from PubChem (CID 167648743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).