[2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate

C23H29N5O3 — CID 67373310

IUPAC[2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate
SMILESCC1(C)CCN(c2cccc(-c3cnc4[nH]cc(OC(=O)NC(C)(C)CO)c4n3)c2)C1
InChIInChI=1S/C23H29N5O3/c1-22(2)8-9-28(13-22)16-7-5-6-15(10-16)17-11-24-20-19(26-17)18(12-25-20)31-21(30)27-23(3,4)14-29/h5-7,10-12,29H,8-9,13-14H2,1-4H3,(H,24,25)(H,27,30)
InChIKeyCJWZWHHUMLZPTR-UHFFFAOYSA-N
MW423.52 g/mol
LogP3.72
Rot. Bonds5

About [2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate

[2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate (PubChem CID 67373310) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is [2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate.

Molecular Properties

Compound Name[2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate
PubChem CID67373310
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name[2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate
SMILESCC1(C)CCN(c2cccc(-c3cnc4[nH]cc(OC(=O)NC(C)(C)CO)c4n3)c2)C1
InChIInChI=1S/C23H29N5O3/c1-22(2)8-9-28(13-22)16-7-5-6-15(10-16)17-11-24-20-19(26-17)18(12-25-20)31-21(30)27-23(3,4)14-29/h5-7,10-12,29H,8-9,13-14H2,1-4H3,(H,24,25)(H,27,30)
InChIKeyCJWZWHHUMLZPTR-UHFFFAOYSA-N
XLogP3.72
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate?
The IUPAC name of [2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate (CID 67373310) is [2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate.
What is the SMILES notation for [2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate?
The canonical SMILES for [2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate is CC1(C)CCN(c2cccc(-c3cnc4[nH]cc(OC(=O)NC(C)(C)CO)c4n3)c2)C1.
What is the InChIKey of [2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate?
The InChIKey is CJWZWHHUMLZPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-22(2)8-9-28(13-22)16-7-5-6-15(10-16)17-11-24-20-19(26-17)18(12-25-20)31-21(30)27-23(3,4)14-29/h5-7,10-12,29H,8-9,13-14H2,1-4H3,(H,24,25)(H,27,30).
What are the key properties of [2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate?
[2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate has a molecular weight of 423.52 g/mol, XLogP of 3.72, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate is sourced from PubChem (CID 67373310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).