[2-[5-(1-hydroxyethyl)-1-methylindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-propan-2-ylcarbamate

C20H22N6O3 — CID 126597821

IUPAC[2-[5-(1-hydroxyethyl)-1-methylindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)Oc1c[nH]c2ncc(-c3nn(C)c4ccc(C(C)O)cc34)nc12
InChIInChI=1S/C20H22N6O3/c1-10(2)23-20(28)29-16-9-22-19-18(16)24-14(8-21-19)17-13-7-12(11(3)27)5-6-15(13)26(4)25-17/h5-11,27H,1-4H3,(H,21,22)(H,23,28)
InChIKeyIFIJCVGWRFZLDB-UHFFFAOYSA-N
MW394.44 g/mol
LogP3.06
Rot. Bonds4

About [2-[5-(1-hydroxyethyl)-1-methylindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-propan-2-ylcarbamate

[2-[5-(1-hydroxyethyl)-1-methylindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-propan-2-ylcarbamate (PubChem CID 126597821) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is [2-[5-(1-hydroxyethyl)-1-methylindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[2-[5-(1-hydroxyethyl)-1-methylindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-propan-2-ylcarbamate
PubChem CID126597821
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Name[2-[5-(1-hydroxyethyl)-1-methylindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)Oc1c[nH]c2ncc(-c3nn(C)c4ccc(C(C)O)cc34)nc12
InChIInChI=1S/C20H22N6O3/c1-10(2)23-20(28)29-16-9-22-19-18(16)24-14(8-21-19)17-13-7-12(11(3)27)5-6-15(13)26(4)25-17/h5-11,27H,1-4H3,(H,21,22)(H,23,28)
InChIKeyIFIJCVGWRFZLDB-UHFFFAOYSA-N
XLogP3.06
TPSA117.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[5-(1-hydroxyethyl)-1-methylindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-propan-2-ylcarbamate?
The IUPAC name of [2-[5-(1-hydroxyethyl)-1-methylindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-propan-2-ylcarbamate (CID 126597821) is [2-[5-(1-hydroxyethyl)-1-methylindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-propan-2-ylcarbamate.
What is the SMILES notation for [2-[5-(1-hydroxyethyl)-1-methylindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-propan-2-ylcarbamate?
The canonical SMILES for [2-[5-(1-hydroxyethyl)-1-methylindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-propan-2-ylcarbamate is CC(C)NC(=O)Oc1c[nH]c2ncc(-c3nn(C)c4ccc(C(C)O)cc34)nc12.
What is the InChIKey of [2-[5-(1-hydroxyethyl)-1-methylindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-propan-2-ylcarbamate?
The InChIKey is IFIJCVGWRFZLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-10(2)23-20(28)29-16-9-22-19-18(16)24-14(8-21-19)17-13-7-12(11(3)27)5-6-15(13)26(4)25-17/h5-11,27H,1-4H3,(H,21,22)(H,23,28).
What are the key properties of [2-[5-(1-hydroxyethyl)-1-methylindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-propan-2-ylcarbamate?
[2-[5-(1-hydroxyethyl)-1-methylindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-propan-2-ylcarbamate has a molecular weight of 394.44 g/mol, XLogP of 3.06, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(1-hydroxyethyl)-1-methylindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-propan-2-ylcarbamate is sourced from PubChem (CID 126597821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).