tert-butyl N-[2-[[5-[2-[3-(hydroxymethyl)-4-methoxyanilino]pyrimidin-4-yl]-2-pyridinyl]-methylamino]ethyl]-N-methylcarbamate

C26H34N6O4 — CID 58102772

IUPACtert-butyl N-[2-[[5-[2-[3-(hydroxymethyl)-4-methoxyanilino]pyrimidin-4-yl]-2-pyridinyl]-methylamino]ethyl]-N-methylcarbamate
SMILESCOc1ccc(Nc2nccc(-c3ccc(N(C)CCN(C)C(=O)OC(C)(C)C)nc3)n2)cc1CO
InChIInChI=1S/C26H34N6O4/c1-26(2,3)36-25(34)32(5)14-13-31(4)23-10-7-18(16-28-23)21-11-12-27-24(30-21)29-20-8-9-22(35-6)19(15-20)17-33/h7-12,15-16,33H,13-14,17H2,1-6H3,(H,27,29,30)
InChIKeyYGMYGMAQTWBBHY-UHFFFAOYSA-N
MW494.60 g/mol
LogP4.09
Rot. Bonds9

About tert-butyl N-[2-[[5-[2-[3-(hydroxymethyl)-4-methoxyanilino]pyrimidin-4-yl]-2-pyridinyl]-methylamino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[5-[2-[3-(hydroxymethyl)-4-methoxyanilino]pyrimidin-4-yl]-2-pyridinyl]-methylamino]ethyl]-N-methylcarbamate (PubChem CID 58102772) has the molecular formula C26H34N6O4 and a molecular weight of 494.60 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[2-[3-(hydroxymethyl)-4-methoxyanilino]pyrimidin-4-yl]-2-pyridinyl]-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-[2-[3-(hydroxymethyl)-4-methoxyanilino]pyrimidin-4-yl]-2-pyridinyl]-methylamino]ethyl]-N-methylcarbamate
PubChem CID58102772
Molecular FormulaC26H34N6O4
Molecular Weight494.60 g/mol
Exact Mass494.26
IUPAC Nametert-butyl N-[2-[[5-[2-[3-(hydroxymethyl)-4-methoxyanilino]pyrimidin-4-yl]-2-pyridinyl]-methylamino]ethyl]-N-methylcarbamate
SMILESCOc1ccc(Nc2nccc(-c3ccc(N(C)CCN(C)C(=O)OC(C)(C)C)nc3)n2)cc1CO
InChIInChI=1S/C26H34N6O4/c1-26(2,3)36-25(34)32(5)14-13-31(4)23-10-7-18(16-28-23)21-11-12-27-24(30-21)29-20-8-9-22(35-6)19(15-20)17-33/h7-12,15-16,33H,13-14,17H2,1-6H3,(H,27,29,30)
InChIKeyYGMYGMAQTWBBHY-UHFFFAOYSA-N
XLogP4.09
TPSA112.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-[2-[3-(hydroxymethyl)-4-methoxyanilino]pyrimidin-4-yl]-2-pyridinyl]-methylamino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[5-[2-[3-(hydroxymethyl)-4-methoxyanilino]pyrimidin-4-yl]-2-pyridinyl]-methylamino]ethyl]-N-methylcarbamate (CID 58102772) is tert-butyl N-[2-[[5-[2-[3-(hydroxymethyl)-4-methoxyanilino]pyrimidin-4-yl]-2-pyridinyl]-methylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-[2-[3-(hydroxymethyl)-4-methoxyanilino]pyrimidin-4-yl]-2-pyridinyl]-methylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[5-[2-[3-(hydroxymethyl)-4-methoxyanilino]pyrimidin-4-yl]-2-pyridinyl]-methylamino]ethyl]-N-methylcarbamate is COc1ccc(Nc2nccc(-c3ccc(N(C)CCN(C)C(=O)OC(C)(C)C)nc3)n2)cc1CO.
What is the InChIKey of tert-butyl N-[2-[[5-[2-[3-(hydroxymethyl)-4-methoxyanilino]pyrimidin-4-yl]-2-pyridinyl]-methylamino]ethyl]-N-methylcarbamate?
The InChIKey is YGMYGMAQTWBBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O4/c1-26(2,3)36-25(34)32(5)14-13-31(4)23-10-7-18(16-28-23)21-11-12-27-24(30-21)29-20-8-9-22(35-6)19(15-20)17-33/h7-12,15-16,33H,13-14,17H2,1-6H3,(H,27,29,30).
What are the key properties of tert-butyl N-[2-[[5-[2-[3-(hydroxymethyl)-4-methoxyanilino]pyrimidin-4-yl]-2-pyridinyl]-methylamino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[5-[2-[3-(hydroxymethyl)-4-methoxyanilino]pyrimidin-4-yl]-2-pyridinyl]-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 494.60 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-[2-[3-(hydroxymethyl)-4-methoxyanilino]pyrimidin-4-yl]-2-pyridinyl]-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 58102772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).