4-[3-[(6-ethoxy-3-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

C22H21N9O — CID 118216656

IUPAC4-[3-[(6-ethoxy-3-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCCOc1ccc(Cc2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)ccn23)cn1
InChIInChI=1S/C22H21N9O/c1-3-32-21-5-4-15(14-24-21)12-19-28-29-20-13-16(8-11-31(19)20)17-6-9-23-22(26-17)27-18-7-10-25-30(18)2/h4-11,13-14H,3,12H2,1-2H3,(H,23,26,27)
InChIKeyYVGRMPLBQCREQN-UHFFFAOYSA-N
MW427.47 g/mol
LogP3.05
Rot. Bonds7

About 4-[3-[(6-ethoxy-3-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

4-[3-[(6-ethoxy-3-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (PubChem CID 118216656) has the molecular formula C22H21N9O and a molecular weight of 427.47 g/mol. Its IUPAC name is 4-[3-[(6-ethoxy-3-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-[(6-ethoxy-3-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
PubChem CID118216656
Molecular FormulaC22H21N9O
Molecular Weight427.47 g/mol
Exact Mass427.19
IUPAC Name4-[3-[(6-ethoxy-3-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCCOc1ccc(Cc2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)ccn23)cn1
InChIInChI=1S/C22H21N9O/c1-3-32-21-5-4-15(14-24-21)12-19-28-29-20-13-16(8-11-31(19)20)17-6-9-23-22(26-17)27-18-7-10-25-30(18)2/h4-11,13-14H,3,12H2,1-2H3,(H,23,26,27)
InChIKeyYVGRMPLBQCREQN-UHFFFAOYSA-N
XLogP3.05
TPSA107.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(6-ethoxy-3-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The IUPAC name of 4-[3-[(6-ethoxy-3-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (CID 118216656) is 4-[3-[(6-ethoxy-3-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[3-[(6-ethoxy-3-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[3-[(6-ethoxy-3-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is CCOc1ccc(Cc2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)ccn23)cn1.
What is the InChIKey of 4-[3-[(6-ethoxy-3-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The InChIKey is YVGRMPLBQCREQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N9O/c1-3-32-21-5-4-15(14-24-21)12-19-28-29-20-13-16(8-11-31(19)20)17-6-9-23-22(26-17)27-18-7-10-25-30(18)2/h4-11,13-14H,3,12H2,1-2H3,(H,23,26,27).
What are the key properties of 4-[3-[(6-ethoxy-3-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
4-[3-[(6-ethoxy-3-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine has a molecular weight of 427.47 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(6-ethoxy-3-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 118216656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).