1-[3,3-dimethyl-6-(1-methylpyrazol-4-yl)-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone

C22H32N6O2 — CID 90232126

IUPAC1-[3,3-dimethyl-6-(1-methylpyrazol-4-yl)-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone
SMILESCOC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(-c3cnn(C)c3)cc21
InChIInChI=1S/C22H32N6O2/c1-15-10-27(17(8-23-15)13-30-5)12-21(29)28-14-22(2,3)18-9-24-19(6-20(18)28)16-7-25-26(4)11-16/h6-7,9,11,15,17,23H,8,10,12-14H2,1-5H3/t15-,17-/m1/s1
InChIKeyNUFFXJTYAQMFII-NVXWUHKLSA-N
MW412.54 g/mol
LogP1.41
Rot. Bonds5

About 1-[3,3-dimethyl-6-(1-methylpyrazol-4-yl)-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone

1-[3,3-dimethyl-6-(1-methylpyrazol-4-yl)-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone (PubChem CID 90232126) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 1-[3,3-dimethyl-6-(1-methylpyrazol-4-yl)-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3,3-dimethyl-6-(1-methylpyrazol-4-yl)-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone
PubChem CID90232126
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC Name1-[3,3-dimethyl-6-(1-methylpyrazol-4-yl)-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone
SMILESCOC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(-c3cnn(C)c3)cc21
InChIInChI=1S/C22H32N6O2/c1-15-10-27(17(8-23-15)13-30-5)12-21(29)28-14-22(2,3)18-9-24-19(6-20(18)28)16-7-25-26(4)11-16/h6-7,9,11,15,17,23H,8,10,12-14H2,1-5H3/t15-,17-/m1/s1
InChIKeyNUFFXJTYAQMFII-NVXWUHKLSA-N
XLogP1.41
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3,3-dimethyl-6-(1-methylpyrazol-4-yl)-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-6-(1-methylpyrazol-4-yl)-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[3,3-dimethyl-6-(1-methylpyrazol-4-yl)-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone (CID 90232126) is 1-[3,3-dimethyl-6-(1-methylpyrazol-4-yl)-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[3,3-dimethyl-6-(1-methylpyrazol-4-yl)-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[3,3-dimethyl-6-(1-methylpyrazol-4-yl)-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone is COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(-c3cnn(C)c3)cc21.
What is the InChIKey of 1-[3,3-dimethyl-6-(1-methylpyrazol-4-yl)-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone?
The InChIKey is NUFFXJTYAQMFII-NVXWUHKLSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-15-10-27(17(8-23-15)13-30-5)12-21(29)28-14-22(2,3)18-9-24-19(6-20(18)28)16-7-25-26(4)11-16/h6-7,9,11,15,17,23H,8,10,12-14H2,1-5H3/t15-,17-/m1/s1.
What are the key properties of 1-[3,3-dimethyl-6-(1-methylpyrazol-4-yl)-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone?
1-[3,3-dimethyl-6-(1-methylpyrazol-4-yl)-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone has a molecular weight of 412.54 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-dimethyl-6-(1-methylpyrazol-4-yl)-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 90232126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).