tert-butyl N-[(1R)-2-(4-chlorophenyl)-1-[5-(methylamino)-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamate

C28H31ClN10O2 — CID 131743011

IUPACtert-butyl N-[(1R)-2-(4-chlorophenyl)-1-[5-(methylamino)-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamate
SMILESCNc1cc(-c2ccnc(Nc3ccnn3C)n2)cc2nnc([C@@H](Cc3ccc(Cl)cc3)NC(=O)OC(C)(C)C)n12
InChIInChI=1S/C28H31ClN10O2/c1-28(2,3)41-27(40)34-21(14-17-6-8-19(29)9-7-17)25-37-36-24-16-18(15-23(30-4)39(24)25)20-10-12-31-26(33-20)35-22-11-13-32-38(22)5/h6-13,15-16,21,30H,14H2,1-5H3,(H,34,40)(H,31,33,35)/t21-/m1/s1
InChIKeyLNGOIUXTDGDUTG-OAQYLSRUSA-N
MW575.08 g/mol
LogP5.17
Rot. Bonds8

About tert-butyl N-[(1R)-2-(4-chlorophenyl)-1-[5-(methylamino)-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamate

tert-butyl N-[(1R)-2-(4-chlorophenyl)-1-[5-(methylamino)-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamate (PubChem CID 131743011) has the molecular formula C28H31ClN10O2 and a molecular weight of 575.08 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-(4-chlorophenyl)-1-[5-(methylamino)-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-2-(4-chlorophenyl)-1-[5-(methylamino)-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamate
PubChem CID131743011
Molecular FormulaC28H31ClN10O2
Molecular Weight575.08 g/mol
Exact Mass574.23
IUPAC Nametert-butyl N-[(1R)-2-(4-chlorophenyl)-1-[5-(methylamino)-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamate
SMILESCNc1cc(-c2ccnc(Nc3ccnn3C)n2)cc2nnc([C@@H](Cc3ccc(Cl)cc3)NC(=O)OC(C)(C)C)n12
InChIInChI=1S/C28H31ClN10O2/c1-28(2,3)41-27(40)34-21(14-17-6-8-19(29)9-7-17)25-37-36-24-16-18(15-23(30-4)39(24)25)20-10-12-31-26(33-20)35-22-11-13-32-38(22)5/h6-13,15-16,21,30H,14H2,1-5H3,(H,34,40)(H,31,33,35)/t21-/m1/s1
InChIKeyLNGOIUXTDGDUTG-OAQYLSRUSA-N
XLogP5.17
TPSA136.18 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500575.08
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-(4-chlorophenyl)-1-[5-(methylamino)-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-2-(4-chlorophenyl)-1-[5-(methylamino)-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamate (CID 131743011) is tert-butyl N-[(1R)-2-(4-chlorophenyl)-1-[5-(methylamino)-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-2-(4-chlorophenyl)-1-[5-(methylamino)-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-2-(4-chlorophenyl)-1-[5-(methylamino)-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamate is CNc1cc(-c2ccnc(Nc3ccnn3C)n2)cc2nnc([C@@H](Cc3ccc(Cl)cc3)NC(=O)OC(C)(C)C)n12.
What is the InChIKey of tert-butyl N-[(1R)-2-(4-chlorophenyl)-1-[5-(methylamino)-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamate?
The InChIKey is LNGOIUXTDGDUTG-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H31ClN10O2/c1-28(2,3)41-27(40)34-21(14-17-6-8-19(29)9-7-17)25-37-36-24-16-18(15-23(30-4)39(24)25)20-10-12-31-26(33-20)35-22-11-13-32-38(22)5/h6-13,15-16,21,30H,14H2,1-5H3,(H,34,40)(H,31,33,35)/t21-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-2-(4-chlorophenyl)-1-[5-(methylamino)-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamate?
tert-butyl N-[(1R)-2-(4-chlorophenyl)-1-[5-(methylamino)-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamate has a molecular weight of 575.08 g/mol, XLogP of 5.17, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-2-(4-chlorophenyl)-1-[5-(methylamino)-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamate is sourced from PubChem (CID 131743011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).