tert-butyl (2R,5S)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate

C18H23ClFN5O2 — CID 154644434

IUPACtert-butyl (2R,5S)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncnc3c(F)c(Cl)ncc23)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H23ClFN5O2/c1-10-8-25(17(26)27-18(3,4)5)11(2)7-24(10)16-12-6-21-15(19)13(20)14(12)22-9-23-16/h6,9-11H,7-8H2,1-5H3/t10-,11+/m0/s1
InChIKeyFHXRZCXJYJLSRW-WDEREUQCSA-N
MW395.87 g/mol
LogP3.65
Rot. Bonds1

About tert-butyl (2R,5S)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 154644434) has the molecular formula C18H23ClFN5O2 and a molecular weight of 395.87 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
PubChem CID154644434
Molecular FormulaC18H23ClFN5O2
Molecular Weight395.87 g/mol
Exact Mass395.15
IUPAC Nametert-butyl (2R,5S)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncnc3c(F)c(Cl)ncc23)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H23ClFN5O2/c1-10-8-25(17(26)27-18(3,4)5)11(2)7-24(10)16-12-6-21-15(19)13(20)14(12)22-9-23-16/h6,9-11H,7-8H2,1-5H3/t10-,11+/m0/s1
InChIKeyFHXRZCXJYJLSRW-WDEREUQCSA-N
XLogP3.65
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,1-Dimethylethyl (3R)-3-{[(7-chloro-1,6-naphthyridin-5-yl)amino]methyl}-3-fluoro-1-piperidinecarboxylate
CID 86676801
Tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-D]pyrimidin-4-YL)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 154990754
tert-Butyl (1R,5S)-3-(7-chloro-8-fluoro-2-((tetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 156117201
tert-butyl N-[2-(5-chloro-2-fluoro-phenyl)pyrido[2,3-d]pyrimidin-4-yl]-N-(4-pyridyl)carbamate
CID 16727862
4-(6-Fluoro-4-pyrido[3,4-d]pyrimidinyl)-1-piperazinecarboxylic acid tert-butyl ester
CID 11393449
tert-butyl N-[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]-N-(3-methyl-4-pyridinyl)carbamate
CID 11989675
Tert-butyl 4-[[4-(3-chloro-4-fluoroanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]piperidine-1-carboxylate
CID 15391819
Tert-butyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidine-1-carboxylate
CID 18946239
4-[(3-Chloro-4-fluorophenyl)amino]-6-[1-tert-butyloxycarbonyl-4-piperidinylamino]pyrimido[5,4-d]pyrimidine
CID 18967316
tert-butyl 2-(5-chloro-2-fluorophenyl)-4-[(3-methyl-4-pyridinyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 58866039
tert-butyl 2-(5-chloro-2-fluorophenyl)-4-[(3-methyl-4-pyridinyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 58866044
tert-butyl 2-(5-chloro-2-fluorophenyl)-4-[(3-methyl-4-pyridinyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 58916281

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate (CID 154644434) is tert-butyl (2R,5S)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(c2ncnc3c(F)c(Cl)ncc23)[C@@H](C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is FHXRZCXJYJLSRW-WDEREUQCSA-N. The full InChI is InChI=1S/C18H23ClFN5O2/c1-10-8-25(17(26)27-18(3,4)5)11(2)7-24(10)16-12-6-21-15(19)13(20)14(12)22-9-23-16/h6,9-11H,7-8H2,1-5H3/t10-,11+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 395.87 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 154644434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).