5-[[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]amino]-N,N-dimethyl-1H-indazole-3-carboxamide

C24H21N7O2 — CID 90004967

IUPAC5-[[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]amino]-N,N-dimethyl-1H-indazole-3-carboxamide
SMILESCN(C)C(=O)c1n[nH]c2ccc(Nc3nccc(Oc4ccc(N)c5ccccc45)n3)cc12
InChIInChI=1S/C24H21N7O2/c1-31(2)23(32)22-17-13-14(7-9-19(17)29-30-22)27-24-26-12-11-21(28-24)33-20-10-8-18(25)15-5-3-4-6-16(15)20/h3-13H,25H2,1-2H3,(H,29,30)(H,26,27,28)
InChIKeyACOBFJHGLGKMQK-UHFFFAOYSA-N
MW439.48 g/mol
LogP4.33
Rot. Bonds5

About 5-[[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]amino]-N,N-dimethyl-1H-indazole-3-carboxamide

5-[[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]amino]-N,N-dimethyl-1H-indazole-3-carboxamide (PubChem CID 90004967) has the molecular formula C24H21N7O2 and a molecular weight of 439.48 g/mol. Its IUPAC name is 5-[[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]amino]-N,N-dimethyl-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-[[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]amino]-N,N-dimethyl-1H-indazole-3-carboxamide
PubChem CID90004967
Molecular FormulaC24H21N7O2
Molecular Weight439.48 g/mol
Exact Mass439.18
IUPAC Name5-[[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]amino]-N,N-dimethyl-1H-indazole-3-carboxamide
SMILESCN(C)C(=O)c1n[nH]c2ccc(Nc3nccc(Oc4ccc(N)c5ccccc45)n3)cc12
InChIInChI=1S/C24H21N7O2/c1-31(2)23(32)22-17-13-14(7-9-19(17)29-30-22)27-24-26-12-11-21(28-24)33-20-10-8-18(25)15-5-3-4-6-16(15)20/h3-13H,25H2,1-2H3,(H,29,30)(H,26,27,28)
InChIKeyACOBFJHGLGKMQK-UHFFFAOYSA-N
XLogP4.33
TPSA122.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]amino]-N,N-dimethyl-1H-indazole-3-carboxamide?
The IUPAC name of 5-[[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]amino]-N,N-dimethyl-1H-indazole-3-carboxamide (CID 90004967) is 5-[[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]amino]-N,N-dimethyl-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-[[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]amino]-N,N-dimethyl-1H-indazole-3-carboxamide?
The canonical SMILES for 5-[[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]amino]-N,N-dimethyl-1H-indazole-3-carboxamide is CN(C)C(=O)c1n[nH]c2ccc(Nc3nccc(Oc4ccc(N)c5ccccc45)n3)cc12.
What is the InChIKey of 5-[[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]amino]-N,N-dimethyl-1H-indazole-3-carboxamide?
The InChIKey is ACOBFJHGLGKMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O2/c1-31(2)23(32)22-17-13-14(7-9-19(17)29-30-22)27-24-26-12-11-21(28-24)33-20-10-8-18(25)15-5-3-4-6-16(15)20/h3-13H,25H2,1-2H3,(H,29,30)(H,26,27,28).
What are the key properties of 5-[[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]amino]-N,N-dimethyl-1H-indazole-3-carboxamide?
5-[[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]amino]-N,N-dimethyl-1H-indazole-3-carboxamide has a molecular weight of 439.48 g/mol, XLogP of 4.33, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]amino]-N,N-dimethyl-1H-indazole-3-carboxamide is sourced from PubChem (CID 90004967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).