N-[2-[[5-bromo-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]ethyl]acetamide

C15H16BrN7O — CID 21081267

IUPACN-[2-[[5-bromo-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc(Nc2ccc3cn[nH]c3c2)ncc1Br
InChIInChI=1S/C15H16BrN7O/c1-9(24)17-4-5-18-14-12(16)8-19-15(22-14)21-11-3-2-10-7-20-23-13(10)6-11/h2-3,6-8H,4-5H2,1H3,(H,17,24)(H,20,23)(H2,18,19,21,22)
InChIKeyLILZLWIQKVYCTO-UHFFFAOYSA-N
MW390.25 g/mol
LogP2.41
Rot. Bonds6

About N-[2-[[5-bromo-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]ethyl]acetamide

N-[2-[[5-bromo-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 21081267) has the molecular formula C15H16BrN7O and a molecular weight of 390.25 g/mol. Its IUPAC name is N-[2-[[5-bromo-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[5-bromo-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]ethyl]acetamide
PubChem CID21081267
Molecular FormulaC15H16BrN7O
Molecular Weight390.25 g/mol
Exact Mass389.06
IUPAC NameN-[2-[[5-bromo-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc(Nc2ccc3cn[nH]c3c2)ncc1Br
InChIInChI=1S/C15H16BrN7O/c1-9(24)17-4-5-18-14-12(16)8-19-15(22-14)21-11-3-2-10-7-20-23-13(10)6-11/h2-3,6-8H,4-5H2,1H3,(H,17,24)(H,20,23)(H2,18,19,21,22)
InChIKeyLILZLWIQKVYCTO-UHFFFAOYSA-N
XLogP2.41
TPSA107.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.25
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-bromo-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[5-bromo-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]ethyl]acetamide (CID 21081267) is N-[2-[[5-bromo-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[5-bromo-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[5-bromo-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1nc(Nc2ccc3cn[nH]c3c2)ncc1Br.
What is the InChIKey of N-[2-[[5-bromo-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]ethyl]acetamide?
The InChIKey is LILZLWIQKVYCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN7O/c1-9(24)17-4-5-18-14-12(16)8-19-15(22-14)21-11-3-2-10-7-20-23-13(10)6-11/h2-3,6-8H,4-5H2,1H3,(H,17,24)(H,20,23)(H2,18,19,21,22).
What are the key properties of N-[2-[[5-bromo-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]ethyl]acetamide?
N-[2-[[5-bromo-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 390.25 g/mol, XLogP of 2.41, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-bromo-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 21081267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).