1-[(2R)-butan-2-yl]-3-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)ethyl]urea

C16H24N4O — CID 95095604

IUPAC1-[(2R)-butan-2-yl]-3-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)ethyl]urea
SMILESCC[C@@H](C)NC(=O)NCCc1cn(CC)c2ncccc12
InChIInChI=1S/C16H24N4O/c1-4-12(3)19-16(21)18-10-8-13-11-20(5-2)15-14(13)7-6-9-17-15/h6-7,9,11-12H,4-5,8,10H2,1-3H3,(H2,18,19,21)/t12-/m1/s1
InChIKeyAFWNSZWFDNROBT-GFCCVEGCSA-N
MW288.39 g/mol
LogP2.70
Rot. Bonds6

About 1-[(2R)-butan-2-yl]-3-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)ethyl]urea

1-[(2R)-butan-2-yl]-3-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)ethyl]urea (PubChem CID 95095604) has the molecular formula C16H24N4O and a molecular weight of 288.39 g/mol. Its IUPAC name is 1-[(2R)-butan-2-yl]-3-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(2R)-butan-2-yl]-3-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)ethyl]urea
PubChem CID95095604
Molecular FormulaC16H24N4O
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name1-[(2R)-butan-2-yl]-3-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)ethyl]urea
SMILESCC[C@@H](C)NC(=O)NCCc1cn(CC)c2ncccc12
InChIInChI=1S/C16H24N4O/c1-4-12(3)19-16(21)18-10-8-13-11-20(5-2)15-14(13)7-6-9-17-15/h6-7,9,11-12H,4-5,8,10H2,1-3H3,(H2,18,19,21)/t12-/m1/s1
InChIKeyAFWNSZWFDNROBT-GFCCVEGCSA-N
XLogP2.70
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-butan-2-yl]-3-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)ethyl]urea?
The IUPAC name of 1-[(2R)-butan-2-yl]-3-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)ethyl]urea (CID 95095604) is 1-[(2R)-butan-2-yl]-3-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)ethyl]urea.
What is the SMILES notation for 1-[(2R)-butan-2-yl]-3-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)ethyl]urea?
The canonical SMILES for 1-[(2R)-butan-2-yl]-3-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)ethyl]urea is CC[C@@H](C)NC(=O)NCCc1cn(CC)c2ncccc12.
What is the InChIKey of 1-[(2R)-butan-2-yl]-3-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)ethyl]urea?
The InChIKey is AFWNSZWFDNROBT-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H24N4O/c1-4-12(3)19-16(21)18-10-8-13-11-20(5-2)15-14(13)7-6-9-17-15/h6-7,9,11-12H,4-5,8,10H2,1-3H3,(H2,18,19,21)/t12-/m1/s1.
What are the key properties of 1-[(2R)-butan-2-yl]-3-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)ethyl]urea?
1-[(2R)-butan-2-yl]-3-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)ethyl]urea has a molecular weight of 288.39 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-butan-2-yl]-3-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)ethyl]urea is sourced from PubChem (CID 95095604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).