1-(1-hydroxy-2-methylhexan-2-yl)-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)urea

C16H24N4O2 — CID 166280991

IUPAC1-(1-hydroxy-2-methylhexan-2-yl)-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)urea
SMILESCCCCC(C)(CO)NC(=O)Nc1cnc2[nH]ccc2c1C
InChIInChI=1S/C16H24N4O2/c1-4-5-7-16(3,10-21)20-15(22)19-13-9-18-14-12(11(13)2)6-8-17-14/h6,8-9,21H,4-5,7,10H2,1-3H3,(H,17,18)(H2,19,20,22)
InChIKeyPGPCHBKSZDRTSH-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.93
Rot. Bonds6

About 1-(1-hydroxy-2-methylhexan-2-yl)-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)urea

1-(1-hydroxy-2-methylhexan-2-yl)-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)urea (PubChem CID 166280991) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-(1-hydroxy-2-methylhexan-2-yl)-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)urea.

Molecular Properties

Compound Name1-(1-hydroxy-2-methylhexan-2-yl)-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)urea
PubChem CID166280991
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Name1-(1-hydroxy-2-methylhexan-2-yl)-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)urea
SMILESCCCCC(C)(CO)NC(=O)Nc1cnc2[nH]ccc2c1C
InChIInChI=1S/C16H24N4O2/c1-4-5-7-16(3,10-21)20-15(22)19-13-9-18-14-12(11(13)2)6-8-17-14/h6,8-9,21H,4-5,7,10H2,1-3H3,(H,17,18)(H2,19,20,22)
InChIKeyPGPCHBKSZDRTSH-UHFFFAOYSA-N
XLogP2.93
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

SR7826
CID 45381385
2-[bis(2-methoxyethyl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one
CID 135962835
(1R)-1-[3-(4-methoxycyclohexyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 58394787
3-(Oxan-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 67278165
(1R,4R)-4-(2-((R)-1-hydroxyethyl)imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)cyclohexanol
CID 71212467
1-(2-hydroxyethyl)-1-(4-methylphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
CID 118732099
trans-(1R,2R)-2-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-ol
CID 60170860
4-(cyclohexylamino)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-2-one
CID 136042391
1-[4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone
CID 86293776
2-{1H-pyrrolo[2,3-b]pyridin-3-yl}ethan-1-ol
CID 13285355
(2S)-3-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propan-1-ol
CID 95337096
N-(2-hydroxy-1-phenylethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 49830283

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-2-methylhexan-2-yl)-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)urea?
The IUPAC name of 1-(1-hydroxy-2-methylhexan-2-yl)-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)urea (CID 166280991) is 1-(1-hydroxy-2-methylhexan-2-yl)-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)urea.
What is the SMILES notation for 1-(1-hydroxy-2-methylhexan-2-yl)-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)urea?
The canonical SMILES for 1-(1-hydroxy-2-methylhexan-2-yl)-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)urea is CCCCC(C)(CO)NC(=O)Nc1cnc2[nH]ccc2c1C.
What is the InChIKey of 1-(1-hydroxy-2-methylhexan-2-yl)-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)urea?
The InChIKey is PGPCHBKSZDRTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-4-5-7-16(3,10-21)20-15(22)19-13-9-18-14-12(11(13)2)6-8-17-14/h6,8-9,21H,4-5,7,10H2,1-3H3,(H,17,18)(H2,19,20,22).
What are the key properties of 1-(1-hydroxy-2-methylhexan-2-yl)-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)urea?
1-(1-hydroxy-2-methylhexan-2-yl)-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)urea has a molecular weight of 304.39 g/mol, XLogP of 2.93, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-2-methylhexan-2-yl)-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)urea is sourced from PubChem (CID 166280991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).