tert-butyl 3-(cyanomethyl)-3-[4-[2-[(2-methoxyacetyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate

C21H25N9O4 — CID 122667509

IUPACtert-butyl 3-(cyanomethyl)-3-[4-[2-[(2-methoxyacetyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate
SMILESCOCC(=O)Nc1nc2ccnc(-c3cnn(C4(CC#N)CN(C(=O)OC(C)(C)C)C4)c3)n2n1
InChIInChI=1S/C21H25N9O4/c1-20(2,3)34-19(32)28-12-21(13-28,6-7-22)29-10-14(9-24-29)17-23-8-5-15-25-18(27-30(15)17)26-16(31)11-33-4/h5,8-10H,6,11-13H2,1-4H3,(H,26,27,31)
InChIKeyZDCKSIGXRODTGZ-UHFFFAOYSA-N
MW467.49 g/mol
LogP1.43
Rot. Bonds6

About tert-butyl 3-(cyanomethyl)-3-[4-[2-[(2-methoxyacetyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate

tert-butyl 3-(cyanomethyl)-3-[4-[2-[(2-methoxyacetyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate (PubChem CID 122667509) has the molecular formula C21H25N9O4 and a molecular weight of 467.49 g/mol. Its IUPAC name is tert-butyl 3-(cyanomethyl)-3-[4-[2-[(2-methoxyacetyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(cyanomethyl)-3-[4-[2-[(2-methoxyacetyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate
PubChem CID122667509
Molecular FormulaC21H25N9O4
Molecular Weight467.49 g/mol
Exact Mass467.20
IUPAC Nametert-butyl 3-(cyanomethyl)-3-[4-[2-[(2-methoxyacetyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate
SMILESCOCC(=O)Nc1nc2ccnc(-c3cnn(C4(CC#N)CN(C(=O)OC(C)(C)C)C4)c3)n2n1
InChIInChI=1S/C21H25N9O4/c1-20(2,3)34-19(32)28-12-21(13-28,6-7-22)29-10-14(9-24-29)17-23-8-5-15-25-18(27-30(15)17)26-16(31)11-33-4/h5,8-10H,6,11-13H2,1-4H3,(H,26,27,31)
InChIKeyZDCKSIGXRODTGZ-UHFFFAOYSA-N
XLogP1.43
TPSA152.56 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.49
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(cyanomethyl)-3-[4-[2-[(2-methoxyacetyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(cyanomethyl)-3-[4-[2-[(2-methoxyacetyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate (CID 122667509) is tert-butyl 3-(cyanomethyl)-3-[4-[2-[(2-methoxyacetyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(cyanomethyl)-3-[4-[2-[(2-methoxyacetyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(cyanomethyl)-3-[4-[2-[(2-methoxyacetyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate is COCC(=O)Nc1nc2ccnc(-c3cnn(C4(CC#N)CN(C(=O)OC(C)(C)C)C4)c3)n2n1.
What is the InChIKey of tert-butyl 3-(cyanomethyl)-3-[4-[2-[(2-methoxyacetyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate?
The InChIKey is ZDCKSIGXRODTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N9O4/c1-20(2,3)34-19(32)28-12-21(13-28,6-7-22)29-10-14(9-24-29)17-23-8-5-15-25-18(27-30(15)17)26-16(31)11-33-4/h5,8-10H,6,11-13H2,1-4H3,(H,26,27,31).
What are the key properties of tert-butyl 3-(cyanomethyl)-3-[4-[2-[(2-methoxyacetyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate?
tert-butyl 3-(cyanomethyl)-3-[4-[2-[(2-methoxyacetyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate has a molecular weight of 467.49 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(cyanomethyl)-3-[4-[2-[(2-methoxyacetyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 122667509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).