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

C29H32ClN9O2 — CID 118143002

IUPACtert-butyl 4-(4-chlorophenyl)-3-[5-(methylamino)-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butanoate
SMILESCNc1cc(-c2ccnc(Nc3ccnn3C)n2)cc2nnc(C(CC(=O)OC(C)(C)C)Cc3ccc(Cl)cc3)n12
InChIInChI=1S/C29H32ClN9O2/c1-29(2,3)41-26(40)17-20(14-18-6-8-21(30)9-7-18)27-37-36-25-16-19(15-24(31-4)39(25)27)22-10-12-32-28(34-22)35-23-11-13-33-38(23)5/h6-13,15-16,20,31H,14,17H2,1-5H3,(H,32,34,35)
InChIKeyAZLNHVYBQYLGNM-UHFFFAOYSA-N
MW574.09 g/mol
LogP5.42
Rot. Bonds9

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

tert-butyl 4-(4-chlorophenyl)-3-[5-(methylamino)-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butanoate (PubChem CID 118143002) has the molecular formula C29H32ClN9O2 and a molecular weight of 574.09 g/mol. Its IUPAC name is tert-butyl 4-(4-chlorophenyl)-3-[5-(methylamino)-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butanoate.

Molecular Properties

Compound Nametert-butyl 4-(4-chlorophenyl)-3-[5-(methylamino)-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butanoate
PubChem CID118143002
Molecular FormulaC29H32ClN9O2
Molecular Weight574.09 g/mol
Exact Mass573.24
IUPAC Nametert-butyl 4-(4-chlorophenyl)-3-[5-(methylamino)-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butanoate
SMILESCNc1cc(-c2ccnc(Nc3ccnn3C)n2)cc2nnc(C(CC(=O)OC(C)(C)C)Cc3ccc(Cl)cc3)n12
InChIInChI=1S/C29H32ClN9O2/c1-29(2,3)41-26(40)17-20(14-18-6-8-21(30)9-7-18)27-37-36-25-16-19(15-24(31-4)39(25)27)22-10-12-32-28(34-22)35-23-11-13-33-38(23)5/h6-13,15-16,20,31H,14,17H2,1-5H3,(H,32,34,35)
InChIKeyAZLNHVYBQYLGNM-UHFFFAOYSA-N
XLogP5.42
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500574.09
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-(4-chlorophenyl)-3-[5-(methylamino)-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chlorophenyl)-3-[5-(methylamino)-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butanoate?
The IUPAC name of tert-butyl 4-(4-chlorophenyl)-3-[5-(methylamino)-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butanoate (CID 118143002) is tert-butyl 4-(4-chlorophenyl)-3-[5-(methylamino)-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butanoate.
What is the SMILES notation for tert-butyl 4-(4-chlorophenyl)-3-[5-(methylamino)-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butanoate?
The canonical SMILES for tert-butyl 4-(4-chlorophenyl)-3-[5-(methylamino)-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butanoate is CNc1cc(-c2ccnc(Nc3ccnn3C)n2)cc2nnc(C(CC(=O)OC(C)(C)C)Cc3ccc(Cl)cc3)n12.
What is the InChIKey of tert-butyl 4-(4-chlorophenyl)-3-[5-(methylamino)-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butanoate?
The InChIKey is AZLNHVYBQYLGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN9O2/c1-29(2,3)41-26(40)17-20(14-18-6-8-21(30)9-7-18)27-37-36-25-16-19(15-24(31-4)39(25)27)22-10-12-32-28(34-22)35-23-11-13-33-38(23)5/h6-13,15-16,20,31H,14,17H2,1-5H3,(H,32,34,35).
What are the key properties of tert-butyl 4-(4-chlorophenyl)-3-[5-(methylamino)-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butanoate?
tert-butyl 4-(4-chlorophenyl)-3-[5-(methylamino)-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butanoate has a molecular weight of 574.09 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-chlorophenyl)-3-[5-(methylamino)-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butanoate is sourced from PubChem (CID 118143002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).