tert-butyl N-[2-[[4-[[6-amino-4-chloro-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]amino]-2-oxoethyl]-N-(2-fluoroethyl)carbamate

C20H26ClFN6O4 — CID 168880154

IUPACtert-butyl N-[2-[[4-[[6-amino-4-chloro-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]amino]-2-oxoethyl]-N-(2-fluoroethyl)carbamate
SMILESCNc1c(N)ncc(Oc2ccnc(NC(=O)CN(CCF)C(=O)OC(C)(C)C)c2)c1Cl
InChIInChI=1S/C20H26ClFN6O4/c1-20(2,3)32-19(30)28(8-6-22)11-15(29)27-14-9-12(5-7-25-14)31-13-10-26-18(23)17(24-4)16(13)21/h5,7,9-10,24H,6,8,11H2,1-4H3,(H2,23,26)(H,25,27,29)
InChIKeyLPYAVNYCEMDKTP-UHFFFAOYSA-N
MW468.92 g/mol
LogP3.69
Rot. Bonds8

About tert-butyl N-[2-[[4-[[6-amino-4-chloro-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]amino]-2-oxoethyl]-N-(2-fluoroethyl)carbamate

tert-butyl N-[2-[[4-[[6-amino-4-chloro-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]amino]-2-oxoethyl]-N-(2-fluoroethyl)carbamate (PubChem CID 168880154) has the molecular formula C20H26ClFN6O4 and a molecular weight of 468.92 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[[6-amino-4-chloro-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]amino]-2-oxoethyl]-N-(2-fluoroethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[[6-amino-4-chloro-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]amino]-2-oxoethyl]-N-(2-fluoroethyl)carbamate
PubChem CID168880154
Molecular FormulaC20H26ClFN6O4
Molecular Weight468.92 g/mol
Exact Mass468.17
IUPAC Nametert-butyl N-[2-[[4-[[6-amino-4-chloro-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]amino]-2-oxoethyl]-N-(2-fluoroethyl)carbamate
SMILESCNc1c(N)ncc(Oc2ccnc(NC(=O)CN(CCF)C(=O)OC(C)(C)C)c2)c1Cl
InChIInChI=1S/C20H26ClFN6O4/c1-20(2,3)32-19(30)28(8-6-22)11-15(29)27-14-9-12(5-7-25-14)31-13-10-26-18(23)17(24-4)16(13)21/h5,7,9-10,24H,6,8,11H2,1-4H3,(H2,23,26)(H,25,27,29)
InChIKeyLPYAVNYCEMDKTP-UHFFFAOYSA-N
XLogP3.69
TPSA131.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[[6-amino-4-chloro-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]amino]-2-oxoethyl]-N-(2-fluoroethyl)carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[[6-amino-4-chloro-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]amino]-2-oxoethyl]-N-(2-fluoroethyl)carbamate (CID 168880154) is tert-butyl N-[2-[[4-[[6-amino-4-chloro-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]amino]-2-oxoethyl]-N-(2-fluoroethyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[[6-amino-4-chloro-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]amino]-2-oxoethyl]-N-(2-fluoroethyl)carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[[6-amino-4-chloro-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]amino]-2-oxoethyl]-N-(2-fluoroethyl)carbamate is CNc1c(N)ncc(Oc2ccnc(NC(=O)CN(CCF)C(=O)OC(C)(C)C)c2)c1Cl.
What is the InChIKey of tert-butyl N-[2-[[4-[[6-amino-4-chloro-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]amino]-2-oxoethyl]-N-(2-fluoroethyl)carbamate?
The InChIKey is LPYAVNYCEMDKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClFN6O4/c1-20(2,3)32-19(30)28(8-6-22)11-15(29)27-14-9-12(5-7-25-14)31-13-10-26-18(23)17(24-4)16(13)21/h5,7,9-10,24H,6,8,11H2,1-4H3,(H2,23,26)(H,25,27,29).
What are the key properties of tert-butyl N-[2-[[4-[[6-amino-4-chloro-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]amino]-2-oxoethyl]-N-(2-fluoroethyl)carbamate?
tert-butyl N-[2-[[4-[[6-amino-4-chloro-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]amino]-2-oxoethyl]-N-(2-fluoroethyl)carbamate has a molecular weight of 468.92 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[[6-amino-4-chloro-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]amino]-2-oxoethyl]-N-(2-fluoroethyl)carbamate is sourced from PubChem (CID 168880154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).