1-(4-methyl-5H-pyrrolo[2,3-b]pyrazin-4-ium-2-yl)-3-spiro[2.5]octan-7-ylurea

C16H22N5O+ — CID 91088909

IUPAC1-(4-methyl-5H-pyrrolo[2,3-b]pyrazin-4-ium-2-yl)-3-spiro[2.5]octan-7-ylurea
SMILESC[n+]1cc(NC(=O)NC2CCCC3(CC3)C2)nc2cc[nH]c21
InChIInChI=1S/C16H21N5O/c1-21-10-13(19-12-4-8-17-14(12)21)20-15(22)18-11-3-2-5-16(9-11)6-7-16/h4,8,10-11H,2-3,5-7,9H2,1H3,(H2,18,20,22)/p+1
InChIKeyMRFYXEHHIUPSNT-UHFFFAOYSA-O
MW300.39 g/mol
LogP2.23
Rot. Bonds2

About 1-(4-methyl-5H-pyrrolo[2,3-b]pyrazin-4-ium-2-yl)-3-spiro[2.5]octan-7-ylurea

1-(4-methyl-5H-pyrrolo[2,3-b]pyrazin-4-ium-2-yl)-3-spiro[2.5]octan-7-ylurea (PubChem CID 91088909) has the molecular formula C16H22N5O+ and a molecular weight of 300.39 g/mol. Its IUPAC name is 1-(4-methyl-5H-pyrrolo[2,3-b]pyrazin-4-ium-2-yl)-3-spiro[2.5]octan-7-ylurea.

Molecular Properties

Compound Name1-(4-methyl-5H-pyrrolo[2,3-b]pyrazin-4-ium-2-yl)-3-spiro[2.5]octan-7-ylurea
PubChem CID91088909
Molecular FormulaC16H22N5O+
Molecular Weight300.39 g/mol
Exact Mass300.18
IUPAC Name1-(4-methyl-5H-pyrrolo[2,3-b]pyrazin-4-ium-2-yl)-3-spiro[2.5]octan-7-ylurea
SMILESC[n+]1cc(NC(=O)NC2CCCC3(CC3)C2)nc2cc[nH]c21
InChIInChI=1S/C16H21N5O/c1-21-10-13(19-12-4-8-17-14(12)21)20-15(22)18-11-3-2-5-16(9-11)6-7-16/h4,8,10-11H,2-3,5-7,9H2,1H3,(H2,18,20,22)/p+1
InChIKeyMRFYXEHHIUPSNT-UHFFFAOYSA-O
XLogP2.23
TPSA73.69 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(1-acetylpiperidin-4-yl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
CID 46234405
1-cyclohexyl-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
CID 46235625
1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea
CID 46235942
1-(1-acetylpiperidin-3-yl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
CID 46236112
1-cyclohexyl-6H-imidazo[1,5-a]pyrrolo[2,3-e]pyrazine
CID 50906783
8-cyclohexyl-3H-imidazo[1,2-a]pyrrolo[2,3-e]pyrazine
CID 58010265
(7R)-N-butyl-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carboxamide
CID 118911585
(7R)-N-cyclohexyl-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carboxamide
CID 118911638
US9617258, Example 176
CID 118115835
US9617258, Example 197
CID 118133346
[(3S)-3-fluoropyrrolidin-1-yl]-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone
CID 58557178
[(3R)-3-fluoropyrrolidin-1-yl]-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone
CID 58557284

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-5H-pyrrolo[2,3-b]pyrazin-4-ium-2-yl)-3-spiro[2.5]octan-7-ylurea?
The IUPAC name of 1-(4-methyl-5H-pyrrolo[2,3-b]pyrazin-4-ium-2-yl)-3-spiro[2.5]octan-7-ylurea (CID 91088909) is 1-(4-methyl-5H-pyrrolo[2,3-b]pyrazin-4-ium-2-yl)-3-spiro[2.5]octan-7-ylurea.
What is the SMILES notation for 1-(4-methyl-5H-pyrrolo[2,3-b]pyrazin-4-ium-2-yl)-3-spiro[2.5]octan-7-ylurea?
The canonical SMILES for 1-(4-methyl-5H-pyrrolo[2,3-b]pyrazin-4-ium-2-yl)-3-spiro[2.5]octan-7-ylurea is C[n+]1cc(NC(=O)NC2CCCC3(CC3)C2)nc2cc[nH]c21.
What is the InChIKey of 1-(4-methyl-5H-pyrrolo[2,3-b]pyrazin-4-ium-2-yl)-3-spiro[2.5]octan-7-ylurea?
The InChIKey is MRFYXEHHIUPSNT-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21N5O/c1-21-10-13(19-12-4-8-17-14(12)21)20-15(22)18-11-3-2-5-16(9-11)6-7-16/h4,8,10-11H,2-3,5-7,9H2,1H3,(H2,18,20,22)/p+1.
What are the key properties of 1-(4-methyl-5H-pyrrolo[2,3-b]pyrazin-4-ium-2-yl)-3-spiro[2.5]octan-7-ylurea?
1-(4-methyl-5H-pyrrolo[2,3-b]pyrazin-4-ium-2-yl)-3-spiro[2.5]octan-7-ylurea has a molecular weight of 300.39 g/mol, XLogP of 2.23, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-5H-pyrrolo[2,3-b]pyrazin-4-ium-2-yl)-3-spiro[2.5]octan-7-ylurea is sourced from PubChem (CID 91088909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).