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

C23H25N7O2 — CID 71698465

IUPAC1-[5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindol-3-yl]ethanone
SMILESCC(=O)c1cn(C)c2ccc(Nc3nccc(-n4cc(CN5CC(O)C5)c(C)n4)n3)cc12
InChIInChI=1S/C23H25N7O2/c1-14-16(9-29-11-18(32)12-29)10-30(27-14)22-6-7-24-23(26-22)25-17-4-5-21-19(8-17)20(15(2)31)13-28(21)3/h4-8,10,13,18,32H,9,11-12H2,1-3H3,(H,24,25,26)
InChIKeyLVDAOOBTKGLDAK-UHFFFAOYSA-N
MW431.50 g/mol
LogP2.59
Rot. Bonds6

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

1-[5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindol-3-yl]ethanone (PubChem CID 71698465) has the molecular formula C23H25N7O2 and a molecular weight of 431.50 g/mol. Its IUPAC name is 1-[5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindol-3-yl]ethanone
PubChem CID71698465
Molecular FormulaC23H25N7O2
Molecular Weight431.50 g/mol
Exact Mass431.21
IUPAC Name1-[5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindol-3-yl]ethanone
SMILESCC(=O)c1cn(C)c2ccc(Nc3nccc(-n4cc(CN5CC(O)C5)c(C)n4)n3)cc12
InChIInChI=1S/C23H25N7O2/c1-14-16(9-29-11-18(32)12-29)10-30(27-14)22-6-7-24-23(26-22)25-17-4-5-21-19(8-17)20(15(2)31)13-28(21)3/h4-8,10,13,18,32H,9,11-12H2,1-3H3,(H,24,25,26)
InChIKeyLVDAOOBTKGLDAK-UHFFFAOYSA-N
XLogP2.59
TPSA101.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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]-1-methylindol-3-yl]ethanone?
The IUPAC name of 1-[5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindol-3-yl]ethanone (CID 71698465) is 1-[5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindol-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]-1-methylindol-3-yl]ethanone?
The canonical SMILES for 1-[5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindol-3-yl]ethanone is CC(=O)c1cn(C)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]-1-methylindol-3-yl]ethanone?
The InChIKey is LVDAOOBTKGLDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O2/c1-14-16(9-29-11-18(32)12-29)10-30(27-14)22-6-7-24-23(26-22)25-17-4-5-21-19(8-17)20(15(2)31)13-28(21)3/h4-8,10,13,18,32H,9,11-12H2,1-3H3,(H,24,25,26).
What are the key properties of 1-[5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindol-3-yl]ethanone?
1-[5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindol-3-yl]ethanone has a molecular weight of 431.50 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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]-1-methylindol-3-yl]ethanone is sourced from PubChem (CID 71698465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).