tert-butyl 3-[7-(4-chloro-3-fluoro-4aH-benzo[7]annulen-6-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate

C27H25ClF2N4O3 — CID 154643868

IUPACtert-butyl 3-[7-(4-chloro-3-fluoro-4aH-benzo[7]annulen-6-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ncnc3c(F)c(C4=CC5C(=CC=C4)C=CC(F)=C5Cl)ncc23)C1
InChIInChI=1S/C27H25ClF2N4O3/c1-27(2,3)37-26(35)34-10-9-17(13-34)36-25-19-12-31-23(22(30)24(19)32-14-33-25)16-6-4-5-15-7-8-20(29)21(28)18(15)11-16/h4-8,11-12,14,17-18H,9-10,13H2,1-3H3
InChIKeyXCKMNYLRWBDJGA-UHFFFAOYSA-N
MW526.97 g/mol
LogP6.04
Rot. Bonds3

About tert-butyl 3-[7-(4-chloro-3-fluoro-4aH-benzo[7]annulen-6-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate

tert-butyl 3-[7-(4-chloro-3-fluoro-4aH-benzo[7]annulen-6-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate (PubChem CID 154643868) has the molecular formula C27H25ClF2N4O3 and a molecular weight of 526.97 g/mol. Its IUPAC name is tert-butyl 3-[7-(4-chloro-3-fluoro-4aH-benzo[7]annulen-6-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-(4-chloro-3-fluoro-4aH-benzo[7]annulen-6-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate
PubChem CID154643868
Molecular FormulaC27H25ClF2N4O3
Molecular Weight526.97 g/mol
Exact Mass526.16
IUPAC Nametert-butyl 3-[7-(4-chloro-3-fluoro-4aH-benzo[7]annulen-6-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ncnc3c(F)c(C4=CC5C(=CC=C4)C=CC(F)=C5Cl)ncc23)C1
InChIInChI=1S/C27H25ClF2N4O3/c1-27(2,3)37-26(35)34-10-9-17(13-34)36-25-19-12-31-23(22(30)24(19)32-14-33-25)16-6-4-5-15-7-8-20(29)21(28)18(15)11-16/h4-8,11-12,14,17-18H,9-10,13H2,1-3H3
InChIKeyXCKMNYLRWBDJGA-UHFFFAOYSA-N
XLogP6.04
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.97
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[7-(4-chloro-3-fluoro-4aH-benzo[7]annulen-6-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate with MolForge

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Related Compounds

US11141410, Example 62
CID 129273443
4-(benzyloxy)-7-chloro-8-fluoro-2-((tetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)pyrido[4,3-d]pyrimidine
CID 164510771
tert-butyl (3S)-3-[[6-(5-fluoro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carboxylate
CID 57495311
(S)-3-[6-(6-Methoxy-5-trifluoromethyl-pyridin-3-yl)-5,6,7,8-tetrahydro-pyrido[4,3-d]pyrimidin-4-yloxy]-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 57495312
tert-butyl 3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carboxylate
CID 57495313
tert-butyl 3-[[6-(5-fluoro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carboxylate
CID 66653437
Tert-butyl 4-(2-chloro-7-fluoroquinazolin-5-yl)oxypiperidine-1-carboxylate
CID 87832135
5-[4-ethoxy-6-(trifluoromethyl)-2-pyridinyl]-4-methyl-2-oxo-N-(quinazolin-8-ylmethyl)-1,3-oxazolidine-3-carboxamide
CID 145335527
Tert-butyl 3-[1-fluoro-5-(4-propan-2-yloxy-1,8-naphthyridin-2-yl)pentyl]pyrrolidine-1-carboxylate
CID 146486146
tert-butyl (3R)-3-[(1R)-1-fluoro-5-(4-propan-2-yloxy-1,8-naphthyridin-2-yl)pentyl]pyrrolidine-1-carboxylate
CID 146486147
tert-butyl (3R)-3-[1-fluoro-5-(4-propan-2-yloxy-1,8-naphthyridin-2-yl)pentyl]pyrrolidine-1-carboxylate
CID 146486148
Tert-butyl 3-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxyazetidine-1-carboxylate
CID 154644294

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-(4-chloro-3-fluoro-4aH-benzo[7]annulen-6-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[7-(4-chloro-3-fluoro-4aH-benzo[7]annulen-6-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate (CID 154643868) is tert-butyl 3-[7-(4-chloro-3-fluoro-4aH-benzo[7]annulen-6-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[7-(4-chloro-3-fluoro-4aH-benzo[7]annulen-6-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[7-(4-chloro-3-fluoro-4aH-benzo[7]annulen-6-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ncnc3c(F)c(C4=CC5C(=CC=C4)C=CC(F)=C5Cl)ncc23)C1.
What is the InChIKey of tert-butyl 3-[7-(4-chloro-3-fluoro-4aH-benzo[7]annulen-6-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is XCKMNYLRWBDJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF2N4O3/c1-27(2,3)37-26(35)34-10-9-17(13-34)36-25-19-12-31-23(22(30)24(19)32-14-33-25)16-6-4-5-15-7-8-20(29)21(28)18(15)11-16/h4-8,11-12,14,17-18H,9-10,13H2,1-3H3.
What are the key properties of tert-butyl 3-[7-(4-chloro-3-fluoro-4aH-benzo[7]annulen-6-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate?
tert-butyl 3-[7-(4-chloro-3-fluoro-4aH-benzo[7]annulen-6-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 526.97 g/mol, XLogP of 6.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-(4-chloro-3-fluoro-4aH-benzo[7]annulen-6-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 154643868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).