[2-(1,6-dimethylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(3-methylpyrrolidin-3-yl)carbamate

C21H23N7O2 — CID 126597480

IUPAC[2-(1,6-dimethylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(3-methylpyrrolidin-3-yl)carbamate
SMILESCc1ccc2c(-c3cnc4[nH]cc(OC(=O)NC5(C)CCNC5)c4n3)nn(C)c2c1
InChIInChI=1S/C21H23N7O2/c1-12-4-5-13-15(8-12)28(3)27-17(13)14-9-23-19-18(25-14)16(10-24-19)30-20(29)26-21(2)6-7-22-11-21/h4-5,8-10,22H,6-7,11H2,1-3H3,(H,23,24)(H,26,29)
InChIKeyZSPBDIJFGPOTGU-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.66
Rot. Bonds3

About [2-(1,6-dimethylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(3-methylpyrrolidin-3-yl)carbamate

[2-(1,6-dimethylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(3-methylpyrrolidin-3-yl)carbamate (PubChem CID 126597480) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is [2-(1,6-dimethylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(3-methylpyrrolidin-3-yl)carbamate.

Molecular Properties

Compound Name[2-(1,6-dimethylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(3-methylpyrrolidin-3-yl)carbamate
PubChem CID126597480
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name[2-(1,6-dimethylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(3-methylpyrrolidin-3-yl)carbamate
SMILESCc1ccc2c(-c3cnc4[nH]cc(OC(=O)NC5(C)CCNC5)c4n3)nn(C)c2c1
InChIInChI=1S/C21H23N7O2/c1-12-4-5-13-15(8-12)28(3)27-17(13)14-9-23-19-18(25-14)16(10-24-19)30-20(29)26-21(2)6-7-22-11-21/h4-5,8-10,22H,6-7,11H2,1-3H3,(H,23,24)(H,26,29)
InChIKeyZSPBDIJFGPOTGU-UHFFFAOYSA-N
XLogP2.66
TPSA109.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(1,6-dimethylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(3-methylpyrrolidin-3-yl)carbamate?
The IUPAC name of [2-(1,6-dimethylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(3-methylpyrrolidin-3-yl)carbamate (CID 126597480) is [2-(1,6-dimethylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(3-methylpyrrolidin-3-yl)carbamate.
What is the SMILES notation for [2-(1,6-dimethylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(3-methylpyrrolidin-3-yl)carbamate?
The canonical SMILES for [2-(1,6-dimethylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(3-methylpyrrolidin-3-yl)carbamate is Cc1ccc2c(-c3cnc4[nH]cc(OC(=O)NC5(C)CCNC5)c4n3)nn(C)c2c1.
What is the InChIKey of [2-(1,6-dimethylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(3-methylpyrrolidin-3-yl)carbamate?
The InChIKey is ZSPBDIJFGPOTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2/c1-12-4-5-13-15(8-12)28(3)27-17(13)14-9-23-19-18(25-14)16(10-24-19)30-20(29)26-21(2)6-7-22-11-21/h4-5,8-10,22H,6-7,11H2,1-3H3,(H,23,24)(H,26,29).
What are the key properties of [2-(1,6-dimethylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(3-methylpyrrolidin-3-yl)carbamate?
[2-(1,6-dimethylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(3-methylpyrrolidin-3-yl)carbamate has a molecular weight of 405.46 g/mol, XLogP of 2.66, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,6-dimethylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(3-methylpyrrolidin-3-yl)carbamate is sourced from PubChem (CID 126597480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).