2-tert-butyl-8-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1-oxa-8-azaspiro[3.5]nonane

C18H21Cl2FN4O — CID 170320347

IUPAC2-tert-butyl-8-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1-oxa-8-azaspiro[3.5]nonane
SMILESCC(C)(C)C1CC2(CCCN(c3nc(Cl)nc4c(F)c(Cl)ncc34)C2)O1
InChIInChI=1S/C18H21Cl2FN4O/c1-17(2,3)11-7-18(26-11)5-4-6-25(9-18)15-10-8-22-14(19)12(21)13(10)23-16(20)24-15/h8,11H,4-7,9H2,1-3H3
InChIKeyRCSUGWMNQXAUMB-UHFFFAOYSA-N
MW399.30 g/mol
LogP4.64
Rot. Bonds1

About 2-tert-butyl-8-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1-oxa-8-azaspiro[3.5]nonane

2-tert-butyl-8-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1-oxa-8-azaspiro[3.5]nonane (PubChem CID 170320347) has the molecular formula C18H21Cl2FN4O and a molecular weight of 399.30 g/mol. Its IUPAC name is 2-tert-butyl-8-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1-oxa-8-azaspiro[3.5]nonane.

Molecular Properties

Compound Name2-tert-butyl-8-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1-oxa-8-azaspiro[3.5]nonane
PubChem CID170320347
Molecular FormulaC18H21Cl2FN4O
Molecular Weight399.30 g/mol
Exact Mass398.11
IUPAC Name2-tert-butyl-8-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1-oxa-8-azaspiro[3.5]nonane
SMILESCC(C)(C)C1CC2(CCCN(c3nc(Cl)nc4c(F)c(Cl)ncc34)C2)O1
InChIInChI=1S/C18H21Cl2FN4O/c1-17(2,3)11-7-18(26-11)5-4-6-25(9-18)15-10-8-22-14(19)12(21)13(10)23-16(20)24-15/h8,11H,4-7,9H2,1-3H3
InChIKeyRCSUGWMNQXAUMB-UHFFFAOYSA-N
XLogP4.64
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.30
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-Chloro-8-(4-fluorophenyl)pyrido[4,3-d]pyrimidin-2-yl]morpholine
CID 141391978
4-[4-Chloro-7-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-2-yl]-2,6-dimethylmorpholine
CID 142675235
7-chloro-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-amine
CID 155630280
5-chloro-N-(1-oxaspiro[3.5]nonan-7-yl)-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-2-amine
CID 163496396
1-[7-Chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 164534324
(3R)-1-[7-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 164534336
(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol
CID 164534367
1-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 164534406
6-(2,7-Dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-azaspiro[3.5]nonan-2-ol
CID 164534412
2,7-dichloro-8-fluoro-4-[(3R)-3-methyl-3-(oxan-2-yloxy)piperidin-1-yl]pyrido[4,3-d]pyrimidine
CID 164534461
1-(2,7-Dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol
CID 164534531
1-[7-Chloro-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 164534543

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-8-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1-oxa-8-azaspiro[3.5]nonane?
The IUPAC name of 2-tert-butyl-8-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1-oxa-8-azaspiro[3.5]nonane (CID 170320347) is 2-tert-butyl-8-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1-oxa-8-azaspiro[3.5]nonane.
What is the SMILES notation for 2-tert-butyl-8-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1-oxa-8-azaspiro[3.5]nonane?
The canonical SMILES for 2-tert-butyl-8-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1-oxa-8-azaspiro[3.5]nonane is CC(C)(C)C1CC2(CCCN(c3nc(Cl)nc4c(F)c(Cl)ncc34)C2)O1.
What is the InChIKey of 2-tert-butyl-8-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1-oxa-8-azaspiro[3.5]nonane?
The InChIKey is RCSUGWMNQXAUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2FN4O/c1-17(2,3)11-7-18(26-11)5-4-6-25(9-18)15-10-8-22-14(19)12(21)13(10)23-16(20)24-15/h8,11H,4-7,9H2,1-3H3.
What are the key properties of 2-tert-butyl-8-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1-oxa-8-azaspiro[3.5]nonane?
2-tert-butyl-8-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1-oxa-8-azaspiro[3.5]nonane has a molecular weight of 399.30 g/mol, XLogP of 4.64, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-8-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1-oxa-8-azaspiro[3.5]nonane is sourced from PubChem (CID 170320347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).