1-[5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]ethanone

C22H23N7O2 — CID 71699248

IUPAC1-[5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]ethanone
SMILESCC(=O)c1c[nH]c2ccc(Nc3nccc(-n4cc(CN5CC(O)C5)c(C)n4)n3)cc12
InChIInChI=1S/C22H23N7O2/c1-13-15(9-28-11-17(31)12-28)10-29(27-13)21-5-6-23-22(26-21)25-16-3-4-20-18(7-16)19(8-24-20)14(2)30/h3-8,10,17,24,31H,9,11-12H2,1-2H3,(H,23,25,26)
InChIKeyJHXAYGBXXCDEBZ-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.57
Rot. Bonds6

About 1-[5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]ethanone

1-[5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]ethanone (PubChem CID 71699248) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 1-[5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]ethanone
PubChem CID71699248
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Name1-[5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]ethanone
SMILESCC(=O)c1c[nH]c2ccc(Nc3nccc(-n4cc(CN5CC(O)C5)c(C)n4)n3)cc12
InChIInChI=1S/C22H23N7O2/c1-13-15(9-28-11-17(31)12-28)10-29(27-13)21-5-6-23-22(26-21)25-16-3-4-20-18(7-16)19(8-24-20)14(2)30/h3-8,10,17,24,31H,9,11-12H2,1-2H3,(H,23,25,26)
InChIKeyJHXAYGBXXCDEBZ-UHFFFAOYSA-N
XLogP2.57
TPSA111.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]ethanone?
The IUPAC name of 1-[5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]ethanone (CID 71699248) is 1-[5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]ethanone?
The canonical SMILES for 1-[5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]ethanone is CC(=O)c1c[nH]c2ccc(Nc3nccc(-n4cc(CN5CC(O)C5)c(C)n4)n3)cc12.
What is the InChIKey of 1-[5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]ethanone?
The InChIKey is JHXAYGBXXCDEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2/c1-13-15(9-28-11-17(31)12-28)10-29(27-13)21-5-6-23-22(26-21)25-16-3-4-20-18(7-16)19(8-24-20)14(2)30/h3-8,10,17,24,31H,9,11-12H2,1-2H3,(H,23,25,26).
What are the key properties of 1-[5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]ethanone?
1-[5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]ethanone has a molecular weight of 417.47 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]ethanone is sourced from PubChem (CID 71699248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).