[(3R)-1-(2,7-dichloropyrido[2,3-b]pyrazin-3-yl)pyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate

C17H21Cl2N5O2 — CID 142769646

IUPAC[(3R)-1-(2,7-dichloropyrido[2,3-b]pyrazin-3-yl)pyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate
SMILESCN(C(=O)O[C@@H]1CCN(c2nc3ncc(Cl)cc3nc2Cl)C1)C(C)(C)C
InChIInChI=1S/C17H21Cl2N5O2/c1-17(2,3)23(4)16(25)26-11-5-6-24(9-11)15-13(19)21-12-7-10(18)8-20-14(12)22-15/h7-8,11H,5-6,9H2,1-4H3/t11-/m1/s1
InChIKeyMODHJYYQDCAZNH-LLVKDONJSA-N
MW398.29 g/mol
LogP3.78
Rot. Bonds2

About [(3R)-1-(2,7-dichloropyrido[2,3-b]pyrazin-3-yl)pyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate

[(3R)-1-(2,7-dichloropyrido[2,3-b]pyrazin-3-yl)pyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate (PubChem CID 142769646) has the molecular formula C17H21Cl2N5O2 and a molecular weight of 398.29 g/mol. Its IUPAC name is [(3R)-1-(2,7-dichloropyrido[2,3-b]pyrazin-3-yl)pyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate.

Molecular Properties

Compound Name[(3R)-1-(2,7-dichloropyrido[2,3-b]pyrazin-3-yl)pyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate
PubChem CID142769646
Molecular FormulaC17H21Cl2N5O2
Molecular Weight398.29 g/mol
Exact Mass397.11
IUPAC Name[(3R)-1-(2,7-dichloropyrido[2,3-b]pyrazin-3-yl)pyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate
SMILESCN(C(=O)O[C@@H]1CCN(c2nc3ncc(Cl)cc3nc2Cl)C1)C(C)(C)C
InChIInChI=1S/C17H21Cl2N5O2/c1-17(2,3)23(4)16(25)26-11-5-6-24(9-11)15-13(19)21-12-7-10(18)8-20-14(12)22-15/h7-8,11H,5-6,9H2,1-4H3/t11-/m1/s1
InChIKeyMODHJYYQDCAZNH-LLVKDONJSA-N
XLogP3.78
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(2,7-dichloropyrido[2,3-b]pyrazin-3-yl)pyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate?
The IUPAC name of [(3R)-1-(2,7-dichloropyrido[2,3-b]pyrazin-3-yl)pyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate (CID 142769646) is [(3R)-1-(2,7-dichloropyrido[2,3-b]pyrazin-3-yl)pyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate.
What is the SMILES notation for [(3R)-1-(2,7-dichloropyrido[2,3-b]pyrazin-3-yl)pyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate?
The canonical SMILES for [(3R)-1-(2,7-dichloropyrido[2,3-b]pyrazin-3-yl)pyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate is CN(C(=O)O[C@@H]1CCN(c2nc3ncc(Cl)cc3nc2Cl)C1)C(C)(C)C.
What is the InChIKey of [(3R)-1-(2,7-dichloropyrido[2,3-b]pyrazin-3-yl)pyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate?
The InChIKey is MODHJYYQDCAZNH-LLVKDONJSA-N. The full InChI is InChI=1S/C17H21Cl2N5O2/c1-17(2,3)23(4)16(25)26-11-5-6-24(9-11)15-13(19)21-12-7-10(18)8-20-14(12)22-15/h7-8,11H,5-6,9H2,1-4H3/t11-/m1/s1.
What are the key properties of [(3R)-1-(2,7-dichloropyrido[2,3-b]pyrazin-3-yl)pyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate?
[(3R)-1-(2,7-dichloropyrido[2,3-b]pyrazin-3-yl)pyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate has a molecular weight of 398.29 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(2,7-dichloropyrido[2,3-b]pyrazin-3-yl)pyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate is sourced from PubChem (CID 142769646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).