methyl 2-[2-amino-5-[(2-aminopyrimidin-4-yl)amino]-3-methanimidoylphenyl]-1H-indole-7-carboxylate

C21H19N7O2 — CID 89329538

IUPACmethyl 2-[2-amino-5-[(2-aminopyrimidin-4-yl)amino]-3-methanimidoylphenyl]-1H-indole-7-carboxylate
SMILES[H]/N=C/c1cc(Nc2ccnc(N)n2)cc(-c2cc3cccc(C(=O)OC)c3[nH]2)c1N
InChIInChI=1S/C21H19N7O2/c1-30-20(29)14-4-2-3-11-8-16(27-19(11)14)15-9-13(7-12(10-22)18(15)23)26-17-5-6-25-21(24)28-17/h2-10,22,27H,23H2,1H3,(H3,24,25,26,28)/b22-10+
InChIKeyZOVSYGVCLUVWHV-LSHDLFTRSA-N
MW401.43 g/mol
LogP3.32
Rot. Bonds5

About methyl 2-[2-amino-5-[(2-aminopyrimidin-4-yl)amino]-3-methanimidoylphenyl]-1H-indole-7-carboxylate

methyl 2-[2-amino-5-[(2-aminopyrimidin-4-yl)amino]-3-methanimidoylphenyl]-1H-indole-7-carboxylate (PubChem CID 89329538) has the molecular formula C21H19N7O2 and a molecular weight of 401.43 g/mol. Its IUPAC name is methyl 2-[2-amino-5-[(2-aminopyrimidin-4-yl)amino]-3-methanimidoylphenyl]-1H-indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-amino-5-[(2-aminopyrimidin-4-yl)amino]-3-methanimidoylphenyl]-1H-indole-7-carboxylate
PubChem CID89329538
Molecular FormulaC21H19N7O2
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Namemethyl 2-[2-amino-5-[(2-aminopyrimidin-4-yl)amino]-3-methanimidoylphenyl]-1H-indole-7-carboxylate
SMILES[H]/N=C/c1cc(Nc2ccnc(N)n2)cc(-c2cc3cccc(C(=O)OC)c3[nH]2)c1N
InChIInChI=1S/C21H19N7O2/c1-30-20(29)14-4-2-3-11-8-16(27-19(11)14)15-9-13(7-12(10-22)18(15)23)26-17-5-6-25-21(24)28-17/h2-10,22,27H,23H2,1H3,(H3,24,25,26,28)/b22-10+
InChIKeyZOVSYGVCLUVWHV-LSHDLFTRSA-N
XLogP3.32
TPSA155.79 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-amino-5-[(2-aminopyrimidin-4-yl)amino]-3-methanimidoylphenyl]-1H-indole-7-carboxylate?
The IUPAC name of methyl 2-[2-amino-5-[(2-aminopyrimidin-4-yl)amino]-3-methanimidoylphenyl]-1H-indole-7-carboxylate (CID 89329538) is methyl 2-[2-amino-5-[(2-aminopyrimidin-4-yl)amino]-3-methanimidoylphenyl]-1H-indole-7-carboxylate.
What is the SMILES notation for methyl 2-[2-amino-5-[(2-aminopyrimidin-4-yl)amino]-3-methanimidoylphenyl]-1H-indole-7-carboxylate?
The canonical SMILES for methyl 2-[2-amino-5-[(2-aminopyrimidin-4-yl)amino]-3-methanimidoylphenyl]-1H-indole-7-carboxylate is [H]/N=C/c1cc(Nc2ccnc(N)n2)cc(-c2cc3cccc(C(=O)OC)c3[nH]2)c1N.
What is the InChIKey of methyl 2-[2-amino-5-[(2-aminopyrimidin-4-yl)amino]-3-methanimidoylphenyl]-1H-indole-7-carboxylate?
The InChIKey is ZOVSYGVCLUVWHV-LSHDLFTRSA-N. The full InChI is InChI=1S/C21H19N7O2/c1-30-20(29)14-4-2-3-11-8-16(27-19(11)14)15-9-13(7-12(10-22)18(15)23)26-17-5-6-25-21(24)28-17/h2-10,22,27H,23H2,1H3,(H3,24,25,26,28)/b22-10+.
What are the key properties of methyl 2-[2-amino-5-[(2-aminopyrimidin-4-yl)amino]-3-methanimidoylphenyl]-1H-indole-7-carboxylate?
methyl 2-[2-amino-5-[(2-aminopyrimidin-4-yl)amino]-3-methanimidoylphenyl]-1H-indole-7-carboxylate has a molecular weight of 401.43 g/mol, XLogP of 3.32, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-amino-5-[(2-aminopyrimidin-4-yl)amino]-3-methanimidoylphenyl]-1H-indole-7-carboxylate is sourced from PubChem (CID 89329538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).