tert-butyl 3-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C19H23ClFN5O2 — CID 156645689

IUPACtert-butyl 3-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1nc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C19H23ClFN5O2/c1-10-23-15-13(7-22-16(20)14(15)21)17(24-10)25-8-11-5-6-12(9-25)26(11)18(27)28-19(2,3)4/h7,11-12H,5-6,8-9H2,1-4H3
InChIKeyKOSXAYXNJIXESZ-UHFFFAOYSA-N
MW407.88 g/mol
LogP3.71
Rot. Bonds1

About tert-butyl 3-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 156645689) has the molecular formula C19H23ClFN5O2 and a molecular weight of 407.88 g/mol. Its IUPAC name is tert-butyl 3-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID156645689
Molecular FormulaC19H23ClFN5O2
Molecular Weight407.88 g/mol
Exact Mass407.15
IUPAC Nametert-butyl 3-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1nc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C19H23ClFN5O2/c1-10-23-15-13(7-22-16(20)14(15)21)17(24-10)25-8-11-5-6-12(9-25)26(11)18(27)28-19(2,3)4/h7,11-12H,5-6,8-9H2,1-4H3
InChIKeyKOSXAYXNJIXESZ-UHFFFAOYSA-N
XLogP3.71
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 53.71
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 3-(7-chloro-8-fluoro-2-(((2R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 156117335
4-(6-Fluoro-4-pyrido[3,4-d]pyrimidinyl)-1-piperazinecarboxylic acid tert-butyl ester
CID 11393449
Tert-butyl 4-[[4-(3-chloro-4-fluoroanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]piperidine-1-carboxylate
CID 15391819
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]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 58916281
Tert-butyl 3-[[(7-chloro-1,6-naphthyridin-5-yl)amino]methyl]-3-fluoropiperidine-1-carboxylate
CID 123973838
tert-butyl (3R)-4-(6-chloro-8-fluoroquinazolin-4-yl)-3-methylpiperazine-1-carboxylate
CID 129227033
tert-butyl (3S)-4-(6-chloro-8-fluoroquinazolin-4-yl)-3-methylpiperazine-1-carboxylate
CID 129227037
tert-butyl (2S,6R)-4-[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 137542417

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 156645689) is tert-butyl 3-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is Cc1nc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2cnc(Cl)c(F)c2n1.
What is the InChIKey of tert-butyl 3-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is KOSXAYXNJIXESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFN5O2/c1-10-23-15-13(7-22-16(20)14(15)21)17(24-10)25-8-11-5-6-12(9-25)26(11)18(27)28-19(2,3)4/h7,11-12H,5-6,8-9H2,1-4H3.
What are the key properties of tert-butyl 3-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 407.88 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 156645689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).