2-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide

C20H19N7O2 — CID 126962238

IUPAC2-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1ccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)cc1
InChIInChI=1S/C20H19N7O2/c1-21-19(28)12-29-14-7-5-13(6-8-14)24-20-22-10-9-18(26-20)25-16-3-2-4-17-15(16)11-23-27-17/h2-11H,12H2,1H3,(H,21,28)(H,23,27)(H2,22,24,25,26)
InChIKeyUXGSHMXYHGWJTK-UHFFFAOYSA-N
MW389.42 g/mol
LogP2.96
Rot. Bonds7

About 2-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide

2-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide (PubChem CID 126962238) has the molecular formula C20H19N7O2 and a molecular weight of 389.42 g/mol. Its IUPAC name is 2-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
PubChem CID126962238
Molecular FormulaC20H19N7O2
Molecular Weight389.42 g/mol
Exact Mass389.16
IUPAC Name2-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1ccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)cc1
InChIInChI=1S/C20H19N7O2/c1-21-19(28)12-29-14-7-5-13(6-8-14)24-20-22-10-9-18(26-20)25-16-3-2-4-17-15(16)11-23-27-17/h2-11H,12H2,1H3,(H,21,28)(H,23,27)(H2,22,24,25,26)
InChIKeyUXGSHMXYHGWJTK-UHFFFAOYSA-N
XLogP2.96
TPSA116.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
The IUPAC name of 2-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide (CID 126962238) is 2-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
The canonical SMILES for 2-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide is CNC(=O)COc1ccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)cc1.
What is the InChIKey of 2-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
The InChIKey is UXGSHMXYHGWJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O2/c1-21-19(28)12-29-14-7-5-13(6-8-14)24-20-22-10-9-18(26-20)25-16-3-2-4-17-15(16)11-23-27-17/h2-11H,12H2,1H3,(H,21,28)(H,23,27)(H2,22,24,25,26).
What are the key properties of 2-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
2-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide has a molecular weight of 389.42 g/mol, XLogP of 2.96, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide is sourced from PubChem (CID 126962238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).