2-[3-[4-(1H-indazol-5-ylamino)-6-piperazin-1-ylpyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide

C26H30N8O2 — CID 90096181

IUPAC2-[3-[4-(1H-indazol-5-ylamino)-6-piperazin-1-ylpyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)cc(N3CCNCC3)n2)c1
InChIInChI=1S/C26H30N8O2/c1-17(2)29-25(35)16-36-21-5-3-4-18(13-21)26-31-23(14-24(32-26)34-10-8-27-9-11-34)30-20-6-7-22-19(12-20)15-28-33-22/h3-7,12-15,17,27H,8-11,16H2,1-2H3,(H,28,33)(H,29,35)(H,30,31,32)
InChIKeyQWPWKDRMUIWHNA-UHFFFAOYSA-N
MW486.58 g/mol
LogP3.08
Rot. Bonds8

About 2-[3-[4-(1H-indazol-5-ylamino)-6-piperazin-1-ylpyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide

2-[3-[4-(1H-indazol-5-ylamino)-6-piperazin-1-ylpyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide (PubChem CID 90096181) has the molecular formula C26H30N8O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is 2-[3-[4-(1H-indazol-5-ylamino)-6-piperazin-1-ylpyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[3-[4-(1H-indazol-5-ylamino)-6-piperazin-1-ylpyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
PubChem CID90096181
Molecular FormulaC26H30N8O2
Molecular Weight486.58 g/mol
Exact Mass486.25
IUPAC Name2-[3-[4-(1H-indazol-5-ylamino)-6-piperazin-1-ylpyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)cc(N3CCNCC3)n2)c1
InChIInChI=1S/C26H30N8O2/c1-17(2)29-25(35)16-36-21-5-3-4-18(13-21)26-31-23(14-24(32-26)34-10-8-27-9-11-34)30-20-6-7-22-19(12-20)15-28-33-22/h3-7,12-15,17,27H,8-11,16H2,1-2H3,(H,28,33)(H,29,35)(H,30,31,32)
InChIKeyQWPWKDRMUIWHNA-UHFFFAOYSA-N
XLogP3.08
TPSA120.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1H-indazol-5-ylamino)-6-piperazin-1-ylpyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide?
The IUPAC name of 2-[3-[4-(1H-indazol-5-ylamino)-6-piperazin-1-ylpyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide (CID 90096181) is 2-[3-[4-(1H-indazol-5-ylamino)-6-piperazin-1-ylpyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[3-[4-(1H-indazol-5-ylamino)-6-piperazin-1-ylpyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[3-[4-(1H-indazol-5-ylamino)-6-piperazin-1-ylpyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide is CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)cc(N3CCNCC3)n2)c1.
What is the InChIKey of 2-[3-[4-(1H-indazol-5-ylamino)-6-piperazin-1-ylpyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide?
The InChIKey is QWPWKDRMUIWHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O2/c1-17(2)29-25(35)16-36-21-5-3-4-18(13-21)26-31-23(14-24(32-26)34-10-8-27-9-11-34)30-20-6-7-22-19(12-20)15-28-33-22/h3-7,12-15,17,27H,8-11,16H2,1-2H3,(H,28,33)(H,29,35)(H,30,31,32).
What are the key properties of 2-[3-[4-(1H-indazol-5-ylamino)-6-piperazin-1-ylpyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide?
2-[3-[4-(1H-indazol-5-ylamino)-6-piperazin-1-ylpyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide has a molecular weight of 486.58 g/mol, XLogP of 3.08, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(1H-indazol-5-ylamino)-6-piperazin-1-ylpyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide is sourced from PubChem (CID 90096181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).