tert-butyl N-[(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]carbamate

C16H18Cl2FN5O2 — CID 171108310

IUPACtert-butyl N-[(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2nc(Cl)nc3c(F)c(Cl)ncc23)C1
InChIInChI=1S/C16H18Cl2FN5O2/c1-16(2,3)26-15(25)21-8-4-5-24(7-8)13-9-6-20-12(17)10(19)11(9)22-14(18)23-13/h6,8H,4-5,7H2,1-3H3,(H,21,25)/t8-/m0/s1
InChIKeyBEPCSTJRQOVPHC-QMMMGPOBSA-N
MW402.26 g/mol
LogP3.57
Rot. Bonds2

About tert-butyl N-[(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]carbamate (PubChem CID 171108310) has the molecular formula C16H18Cl2FN5O2 and a molecular weight of 402.26 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]carbamate
PubChem CID171108310
Molecular FormulaC16H18Cl2FN5O2
Molecular Weight402.26 g/mol
Exact Mass401.08
IUPAC Nametert-butyl N-[(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2nc(Cl)nc3c(F)c(Cl)ncc23)C1
InChIInChI=1S/C16H18Cl2FN5O2/c1-16(2,3)26-15(25)21-8-4-5-24(7-8)13-9-6-20-12(17)10(19)11(9)22-14(18)23-13/h6,8H,4-5,7H2,1-3H3,(H,21,25)/t8-/m0/s1
InChIKeyBEPCSTJRQOVPHC-QMMMGPOBSA-N
XLogP3.57
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.26
LogP ≤ 53.57
H-Bond Donors ≤ 51
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 N-[4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]carbamate
CID 168987535
tert-butyl N-[1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-5,5-difluoropiperidin-3-yl]carbamate
CID 167294101
tert-butyl N-[(3S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]carbamate
CID 174032785
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 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 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 N-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 71632079
tert-butyl N-[(3R)-1-(2-chloropyrido[3,2-d]pyrimidin-4-yl)piperidin-3-yl]carbamate
CID 131746892
tert-butyl N-[(3S)-1-(2-chloro-6-methylpyrimidin-4-yl)pyrrolidin-3-yl]carbamate
CID 71634263
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 N-[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 133400783
tert-butyl N-[1-(4-cyano-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 140784290

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]carbamate (CID 171108310) is tert-butyl N-[(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(c2nc(Cl)nc3c(F)c(Cl)ncc23)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]carbamate?
The InChIKey is BEPCSTJRQOVPHC-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H18Cl2FN5O2/c1-16(2,3)26-15(25)21-8-4-5-24(7-8)13-9-6-20-12(17)10(19)11(9)22-14(18)23-13/h6,8H,4-5,7H2,1-3H3,(H,21,25)/t8-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]carbamate has a molecular weight of 402.26 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 171108310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).