tert-butyl (2R,3R)-3-[(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]-2-methylpyrrolidine-1-carboxylate

C18H22ClF2N5O2 — CID 172577612

IUPACtert-butyl (2R,3R)-3-[(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]-2-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1[C@H](N(C)c2nc(F)nc3c(F)c(Cl)ncc23)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22ClF2N5O2/c1-9-11(6-7-26(9)17(27)28-18(2,3)4)25(5)15-10-8-22-14(19)12(20)13(10)23-16(21)24-15/h8-9,11H,6-7H2,1-5H3/t9-,11-/m1/s1
InChIKeyCXYCMDNNJCKTOA-MWLCHTKSSA-N
MW413.86 g/mol
LogP3.79
Rot. Bonds2

About tert-butyl (2R,3R)-3-[(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]-2-methylpyrrolidine-1-carboxylate

tert-butyl (2R,3R)-3-[(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]-2-methylpyrrolidine-1-carboxylate (PubChem CID 172577612) has the molecular formula C18H22ClF2N5O2 and a molecular weight of 413.86 g/mol. Its IUPAC name is tert-butyl (2R,3R)-3-[(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-3-[(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]-2-methylpyrrolidine-1-carboxylate
PubChem CID172577612
Molecular FormulaC18H22ClF2N5O2
Molecular Weight413.86 g/mol
Exact Mass413.14
IUPAC Nametert-butyl (2R,3R)-3-[(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]-2-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1[C@H](N(C)c2nc(F)nc3c(F)c(Cl)ncc23)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22ClF2N5O2/c1-9-11(6-7-26(9)17(27)28-18(2,3)4)25(5)15-10-8-22-14(19)12(20)13(10)23-16(21)24-15/h8-9,11H,6-7H2,1-5H3/t9-,11-/m1/s1
InChIKeyCXYCMDNNJCKTOA-MWLCHTKSSA-N
XLogP3.79
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 53.79
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

tert-butyl 3-[[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]-2-methylpyrrolidine-1-carboxylate
CID 166489220
tert-butyl (1S,4S)-5-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 166069099
tert-butyl (2S,6S)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 154644154
tert-butyl (3aS,6aR)-2-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 168957588
tert-butyl 4-(2,7-dichloro-3-cyano-8-fluoro-1,6-naphthyridin-4-yl)piperazine-1-carboxylate
CID 163289272
(3S,4R)-3-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]-4-fluoropyrrolidine-1-carboxylic acid
CID 170439066
tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 166069195
tert-butyl (1R,5S)-3-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 162766371
tert-butyl 7-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 170699733
tert-butyl (2R)-4-[7-chloro-8-fluoro-2-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 155629936
tert-butyl N-[(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]carbamate
CID 171108310
tert-butyl (2S,6R)-4-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 176863249

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-3-[(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3R)-3-[(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]-2-methylpyrrolidine-1-carboxylate (CID 172577612) is tert-butyl (2R,3R)-3-[(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R)-3-[(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3R)-3-[(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]-2-methylpyrrolidine-1-carboxylate is C[C@@H]1[C@H](N(C)c2nc(F)nc3c(F)c(Cl)ncc23)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3R)-3-[(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]-2-methylpyrrolidine-1-carboxylate?
The InChIKey is CXYCMDNNJCKTOA-MWLCHTKSSA-N. The full InChI is InChI=1S/C18H22ClF2N5O2/c1-9-11(6-7-26(9)17(27)28-18(2,3)4)25(5)15-10-8-22-14(19)12(20)13(10)23-16(21)24-15/h8-9,11H,6-7H2,1-5H3/t9-,11-/m1/s1.
What are the key properties of tert-butyl (2R,3R)-3-[(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]-2-methylpyrrolidine-1-carboxylate?
tert-butyl (2R,3R)-3-[(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]-2-methylpyrrolidine-1-carboxylate has a molecular weight of 413.86 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-3-[(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 172577612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).