2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenoxy]-N-methylacetamide

C20H23N7O2 — CID 59758075

IUPAC2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1ccc(Nc2nc(C)cc(Nc3cc(C4CC4)[nH]n3)n2)cc1
InChIInChI=1S/C20H23N7O2/c1-12-9-17(24-18-10-16(26-27-18)13-3-4-13)25-20(22-12)23-14-5-7-15(8-6-14)29-11-19(28)21-2/h5-10,13H,3-4,11H2,1-2H3,(H,21,28)(H3,22,23,24,25,26,27)
InChIKeyCJEVVARMXFTOGQ-UHFFFAOYSA-N
MW393.45 g/mol
LogP3.00
Rot. Bonds8

About 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenoxy]-N-methylacetamide

2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenoxy]-N-methylacetamide (PubChem CID 59758075) has the molecular formula C20H23N7O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
PubChem CID59758075
Molecular FormulaC20H23N7O2
Molecular Weight393.45 g/mol
Exact Mass393.19
IUPAC Name2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1ccc(Nc2nc(C)cc(Nc3cc(C4CC4)[nH]n3)n2)cc1
InChIInChI=1S/C20H23N7O2/c1-12-9-17(24-18-10-16(26-27-18)13-3-4-13)25-20(22-12)23-14-5-7-15(8-6-14)29-11-19(28)21-2/h5-10,13H,3-4,11H2,1-2H3,(H,21,28)(H3,22,23,24,25,26,27)
InChIKeyCJEVVARMXFTOGQ-UHFFFAOYSA-N
XLogP3.00
TPSA116.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
The IUPAC name of 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenoxy]-N-methylacetamide (CID 59758075) is 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
The canonical SMILES for 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenoxy]-N-methylacetamide is CNC(=O)COc1ccc(Nc2nc(C)cc(Nc3cc(C4CC4)[nH]n3)n2)cc1.
What is the InChIKey of 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
The InChIKey is CJEVVARMXFTOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2/c1-12-9-17(24-18-10-16(26-27-18)13-3-4-13)25-20(22-12)23-14-5-7-15(8-6-14)29-11-19(28)21-2/h5-10,13H,3-4,11H2,1-2H3,(H,21,28)(H3,22,23,24,25,26,27).
What are the key properties of 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenoxy]-N-methylacetamide has a molecular weight of 393.45 g/mol, XLogP of 3.00, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenoxy]-N-methylacetamide is sourced from PubChem (CID 59758075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).