N-[4-(2-iodo-4-methoxyphenyl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-1H-indazol-3-amine

C22H22IN7O — CID 70839643

IUPACN-[4-(2-iodo-4-methoxyphenyl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-1H-indazol-3-amine
SMILESCOc1ccc(-c2nc(Nc3n[nH]c4ccccc34)nc(N3CCCCC3)n2)c(I)c1
InChIInChI=1S/C22H22IN7O/c1-31-14-9-10-15(17(23)13-14)19-24-21(27-22(26-19)30-11-5-2-6-12-30)25-20-16-7-3-4-8-18(16)28-29-20/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H2,24,25,26,27,28,29)
InChIKeySAXBATBWYMIEAP-UHFFFAOYSA-N
MW527.37 g/mol
LogP4.76
Rot. Bonds5

About N-[4-(2-iodo-4-methoxyphenyl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-1H-indazol-3-amine

N-[4-(2-iodo-4-methoxyphenyl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-1H-indazol-3-amine (PubChem CID 70839643) has the molecular formula C22H22IN7O and a molecular weight of 527.37 g/mol. Its IUPAC name is N-[4-(2-iodo-4-methoxyphenyl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-1H-indazol-3-amine.

Molecular Properties

Compound NameN-[4-(2-iodo-4-methoxyphenyl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-1H-indazol-3-amine
PubChem CID70839643
Molecular FormulaC22H22IN7O
Molecular Weight527.37 g/mol
Exact Mass527.09
IUPAC NameN-[4-(2-iodo-4-methoxyphenyl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-1H-indazol-3-amine
SMILESCOc1ccc(-c2nc(Nc3n[nH]c4ccccc34)nc(N3CCCCC3)n2)c(I)c1
InChIInChI=1S/C22H22IN7O/c1-31-14-9-10-15(17(23)13-14)19-24-21(27-22(26-19)30-11-5-2-6-12-30)25-20-16-7-3-4-8-18(16)28-29-20/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H2,24,25,26,27,28,29)
InChIKeySAXBATBWYMIEAP-UHFFFAOYSA-N
XLogP4.76
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.37
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-iodo-4-methoxyphenyl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-1H-indazol-3-amine?
The IUPAC name of N-[4-(2-iodo-4-methoxyphenyl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-1H-indazol-3-amine (CID 70839643) is N-[4-(2-iodo-4-methoxyphenyl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-1H-indazol-3-amine.
What is the SMILES notation for N-[4-(2-iodo-4-methoxyphenyl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-1H-indazol-3-amine?
The canonical SMILES for N-[4-(2-iodo-4-methoxyphenyl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-1H-indazol-3-amine is COc1ccc(-c2nc(Nc3n[nH]c4ccccc34)nc(N3CCCCC3)n2)c(I)c1.
What is the InChIKey of N-[4-(2-iodo-4-methoxyphenyl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-1H-indazol-3-amine?
The InChIKey is SAXBATBWYMIEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22IN7O/c1-31-14-9-10-15(17(23)13-14)19-24-21(27-22(26-19)30-11-5-2-6-12-30)25-20-16-7-3-4-8-18(16)28-29-20/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H2,24,25,26,27,28,29).
What are the key properties of N-[4-(2-iodo-4-methoxyphenyl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-1H-indazol-3-amine?
N-[4-(2-iodo-4-methoxyphenyl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-1H-indazol-3-amine has a molecular weight of 527.37 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-iodo-4-methoxyphenyl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-1H-indazol-3-amine is sourced from PubChem (CID 70839643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).