methyl 2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indole-4-carboxylate

C21H17N7O2 — CID 59024412

IUPACmethyl 2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(-c3cc(Nc4ccnc(N)n4)cc4cn[nH]c34)cc12
InChIInChI=1S/C21H17N7O2/c1-30-20(29)13-3-2-4-16-14(13)9-17(26-16)15-8-12(7-11-10-24-28-19(11)15)25-18-5-6-23-21(22)27-18/h2-10,26H,1H3,(H,24,28)(H3,22,23,25,27)
InChIKeyIMAQGJOVQIKCJM-UHFFFAOYSA-N
MW399.41 g/mol
LogP3.61
Rot. Bonds4

About methyl 2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indole-4-carboxylate

methyl 2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indole-4-carboxylate (PubChem CID 59024412) has the molecular formula C21H17N7O2 and a molecular weight of 399.41 g/mol. Its IUPAC name is methyl 2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indole-4-carboxylate
PubChem CID59024412
Molecular FormulaC21H17N7O2
Molecular Weight399.41 g/mol
Exact Mass399.14
IUPAC Namemethyl 2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(-c3cc(Nc4ccnc(N)n4)cc4cn[nH]c34)cc12
InChIInChI=1S/C21H17N7O2/c1-30-20(29)13-3-2-4-16-14(13)9-17(26-16)15-8-12(7-11-10-24-28-19(11)15)25-18-5-6-23-21(22)27-18/h2-10,26H,1H3,(H,24,28)(H3,22,23,25,27)
InChIKeyIMAQGJOVQIKCJM-UHFFFAOYSA-N
XLogP3.61
TPSA134.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indole-4-carboxylate?
The IUPAC name of methyl 2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indole-4-carboxylate (CID 59024412) is methyl 2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indole-4-carboxylate.
What is the SMILES notation for methyl 2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indole-4-carboxylate?
The canonical SMILES for methyl 2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indole-4-carboxylate is COC(=O)c1cccc2[nH]c(-c3cc(Nc4ccnc(N)n4)cc4cn[nH]c34)cc12.
What is the InChIKey of methyl 2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indole-4-carboxylate?
The InChIKey is IMAQGJOVQIKCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O2/c1-30-20(29)13-3-2-4-16-14(13)9-17(26-16)15-8-12(7-11-10-24-28-19(11)15)25-18-5-6-23-21(22)27-18/h2-10,26H,1H3,(H,24,28)(H3,22,23,25,27).
What are the key properties of methyl 2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indole-4-carboxylate?
methyl 2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indole-4-carboxylate has a molecular weight of 399.41 g/mol, XLogP of 3.61, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indole-4-carboxylate is sourced from PubChem (CID 59024412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).