2-[3-[4-[(6-fluoro-1H-indazol-5-yl)amino]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide

C22H21FN6O2 — CID 90095979

IUPAC2-[3-[4-[(6-fluoro-1H-indazol-5-yl)amino]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1cccc(-c2nccc(Nc3cc4cn[nH]c4cc3F)n2)c1
InChIInChI=1S/C22H21FN6O2/c1-13(2)26-21(30)12-31-16-5-3-4-14(8-16)22-24-7-6-20(28-22)27-19-9-15-11-25-29-18(15)10-17(19)23/h3-11,13H,12H2,1-2H3,(H,25,29)(H,26,30)(H,24,27,28)
InChIKeyCSRMTTMYMPYWKY-UHFFFAOYSA-N
MW420.45 g/mol
LogP3.81
Rot. Bonds7

About 2-[3-[4-[(6-fluoro-1H-indazol-5-yl)amino]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide

2-[3-[4-[(6-fluoro-1H-indazol-5-yl)amino]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide (PubChem CID 90095979) has the molecular formula C22H21FN6O2 and a molecular weight of 420.45 g/mol. Its IUPAC name is 2-[3-[4-[(6-fluoro-1H-indazol-5-yl)amino]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[3-[4-[(6-fluoro-1H-indazol-5-yl)amino]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
PubChem CID90095979
Molecular FormulaC22H21FN6O2
Molecular Weight420.45 g/mol
Exact Mass420.17
IUPAC Name2-[3-[4-[(6-fluoro-1H-indazol-5-yl)amino]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1cccc(-c2nccc(Nc3cc4cn[nH]c4cc3F)n2)c1
InChIInChI=1S/C22H21FN6O2/c1-13(2)26-21(30)12-31-16-5-3-4-14(8-16)22-24-7-6-20(28-22)27-19-9-15-11-25-29-18(15)10-17(19)23/h3-11,13H,12H2,1-2H3,(H,25,29)(H,26,30)(H,24,27,28)
InChIKeyCSRMTTMYMPYWKY-UHFFFAOYSA-N
XLogP3.81
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(6-fluoro-1H-indazol-5-yl)amino]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide?
The IUPAC name of 2-[3-[4-[(6-fluoro-1H-indazol-5-yl)amino]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide (CID 90095979) is 2-[3-[4-[(6-fluoro-1H-indazol-5-yl)amino]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[3-[4-[(6-fluoro-1H-indazol-5-yl)amino]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[3-[4-[(6-fluoro-1H-indazol-5-yl)amino]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide is CC(C)NC(=O)COc1cccc(-c2nccc(Nc3cc4cn[nH]c4cc3F)n2)c1.
What is the InChIKey of 2-[3-[4-[(6-fluoro-1H-indazol-5-yl)amino]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide?
The InChIKey is CSRMTTMYMPYWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2/c1-13(2)26-21(30)12-31-16-5-3-4-14(8-16)22-24-7-6-20(28-22)27-19-9-15-11-25-29-18(15)10-17(19)23/h3-11,13H,12H2,1-2H3,(H,25,29)(H,26,30)(H,24,27,28).
What are the key properties of 2-[3-[4-[(6-fluoro-1H-indazol-5-yl)amino]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide?
2-[3-[4-[(6-fluoro-1H-indazol-5-yl)amino]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide has a molecular weight of 420.45 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(6-fluoro-1H-indazol-5-yl)amino]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide is sourced from PubChem (CID 90095979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).