2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

C23H27N9O — CID 44594560

IUPAC2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCCc1cc(-c2c[nH]c3ncc(-c4cnn(CC(=O)N5CCN(C)CC5)c4)cc23)nc(N)n1
InChIInChI=1S/C23H27N9O/c1-3-17-9-20(29-23(24)28-17)19-12-26-22-18(19)8-15(10-25-22)16-11-27-32(13-16)14-21(33)31-6-4-30(2)5-7-31/h8-13H,3-7,14H2,1-2H3,(H,25,26)(H2,24,28,29)
InChIKeyBQRMISDFAOOWGO-UHFFFAOYSA-N
MW445.53 g/mol
LogP1.80
Rot. Bonds5

About 2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 44594560) has the molecular formula C23H27N9O and a molecular weight of 445.53 g/mol. Its IUPAC name is 2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID44594560
Molecular FormulaC23H27N9O
Molecular Weight445.53 g/mol
Exact Mass445.23
IUPAC Name2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCCc1cc(-c2c[nH]c3ncc(-c4cnn(CC(=O)N5CCN(C)CC5)c4)cc23)nc(N)n1
InChIInChI=1S/C23H27N9O/c1-3-17-9-20(29-23(24)28-17)19-12-26-22-18(19)8-15(10-25-22)16-11-27-32(13-16)14-21(33)31-6-4-30(2)5-7-31/h8-13H,3-7,14H2,1-2H3,(H,25,26)(H2,24,28,29)
InChIKeyBQRMISDFAOOWGO-UHFFFAOYSA-N
XLogP1.80
TPSA121.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 44594560) is 2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is CCc1cc(-c2c[nH]c3ncc(-c4cnn(CC(=O)N5CCN(C)CC5)c4)cc23)nc(N)n1.
What is the InChIKey of 2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is BQRMISDFAOOWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N9O/c1-3-17-9-20(29-23(24)28-17)19-12-26-22-18(19)8-15(10-25-22)16-11-27-32(13-16)14-21(33)31-6-4-30(2)5-7-31/h8-13H,3-7,14H2,1-2H3,(H,25,26)(H2,24,28,29).
What are the key properties of 2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 445.53 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 44594560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).