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

C16H18Cl2FN5O2 — CID 175526535

IUPAC[(2S)-2-tert-butyl-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)pyrrolidin-3-yl] carbamate
SMILESCC(C)(C)[C@H]1C(OC(N)=O)CCN1c1nc(Cl)nc2c(F)c(Cl)ncc12
InChIInChI=1S/C16H18Cl2FN5O2/c1-16(2,3)11-8(26-15(20)25)4-5-24(11)13-7-6-21-12(17)9(19)10(7)22-14(18)23-13/h6,8,11H,4-5H2,1-3H3,(H2,20,25)/t8?,11-/m1/s1
InChIKeyLXPPGWJEFXSCQD-QHDYGNBISA-N
MW402.26 g/mol
LogP3.56
Rot. Bonds2

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

[(2S)-2-tert-butyl-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)pyrrolidin-3-yl] carbamate (PubChem CID 175526535) has the molecular formula C16H18Cl2FN5O2 and a molecular weight of 402.26 g/mol. Its IUPAC name is [(2S)-2-tert-butyl-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)pyrrolidin-3-yl] carbamate.

Molecular Properties

Compound Name[(2S)-2-tert-butyl-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)pyrrolidin-3-yl] carbamate
PubChem CID175526535
Molecular FormulaC16H18Cl2FN5O2
Molecular Weight402.26 g/mol
Exact Mass401.08
IUPAC Name[(2S)-2-tert-butyl-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)pyrrolidin-3-yl] carbamate
SMILESCC(C)(C)[C@H]1C(OC(N)=O)CCN1c1nc(Cl)nc2c(F)c(Cl)ncc12
InChIInChI=1S/C16H18Cl2FN5O2/c1-16(2,3)11-8(26-15(20)25)4-5-24(11)13-7-6-21-12(17)9(19)10(7)22-14(18)23-13/h6,8,11H,4-5H2,1-3H3,(H2,20,25)/t8?,11-/m1/s1
InChIKeyLXPPGWJEFXSCQD-QHDYGNBISA-N
XLogP3.56
TPSA94.23 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 ≤ 53.56
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 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 6-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 154644018
Tert-butyl 5-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 154644032
tert-butyl (2S,6S)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 154644154
tert-butyl (2S)-4-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 154644219
tert-butyl N-(2-cyanoethyl)-N-[2-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]ethyl]carbamate
CID 154644237
tert-butyl (3S)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 154644266
Tert-butyl 3-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]azetidine-1-carboxylate
CID 154644279
tert-butyl (1R,5R)-6-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 154644287
tert-butyl (2S)-4-[7-chloro-8-fluoro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 154644422
tert-butyl (2R,5S)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 154644434
Tert-butyl 4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 154644550

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-tert-butyl-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)pyrrolidin-3-yl] carbamate?
The IUPAC name of [(2S)-2-tert-butyl-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)pyrrolidin-3-yl] carbamate (CID 175526535) is [(2S)-2-tert-butyl-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)pyrrolidin-3-yl] carbamate.
What is the SMILES notation for [(2S)-2-tert-butyl-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)pyrrolidin-3-yl] carbamate?
The canonical SMILES for [(2S)-2-tert-butyl-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)pyrrolidin-3-yl] carbamate is CC(C)(C)[C@H]1C(OC(N)=O)CCN1c1nc(Cl)nc2c(F)c(Cl)ncc12.
What is the InChIKey of [(2S)-2-tert-butyl-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)pyrrolidin-3-yl] carbamate?
The InChIKey is LXPPGWJEFXSCQD-QHDYGNBISA-N. The full InChI is InChI=1S/C16H18Cl2FN5O2/c1-16(2,3)11-8(26-15(20)25)4-5-24(11)13-7-6-21-12(17)9(19)10(7)22-14(18)23-13/h6,8,11H,4-5H2,1-3H3,(H2,20,25)/t8?,11-/m1/s1.
What are the key properties of [(2S)-2-tert-butyl-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)pyrrolidin-3-yl] carbamate?
[(2S)-2-tert-butyl-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 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-tert-butyl-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)pyrrolidin-3-yl] carbamate is sourced from PubChem (CID 175526535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).