1-[(1S,2R)-2-methylcycloheptyl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea

C15H21N5O — CID 46234076

IUPAC1-[(1S,2R)-2-methylcycloheptyl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
SMILESC[C@@H]1CCCCC[C@@H]1NC(=O)Nc1cnc2[nH]ccc2n1
InChIInChI=1S/C15H21N5O/c1-10-5-3-2-4-6-11(10)19-15(21)20-13-9-17-14-12(18-13)7-8-16-14/h7-11H,2-6H2,1H3,(H,16,17)(H2,18,19,20,21)/t10-,11+/m1/s1
InChIKeyRKTIESXUCQODPY-MNOVXSKESA-N
MW287.37 g/mol
LogP3.05
Rot. Bonds2

About 1-[(1S,2R)-2-methylcycloheptyl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea

1-[(1S,2R)-2-methylcycloheptyl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea (PubChem CID 46234076) has the molecular formula C15H21N5O and a molecular weight of 287.37 g/mol. Its IUPAC name is 1-[(1S,2R)-2-methylcycloheptyl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea.

Molecular Properties

Compound Name1-[(1S,2R)-2-methylcycloheptyl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
PubChem CID46234076
Molecular FormulaC15H21N5O
Molecular Weight287.37 g/mol
Exact Mass287.17
IUPAC Name1-[(1S,2R)-2-methylcycloheptyl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
SMILESC[C@@H]1CCCCC[C@@H]1NC(=O)Nc1cnc2[nH]ccc2n1
InChIInChI=1S/C15H21N5O/c1-10-5-3-2-4-6-11(10)19-15(21)20-13-9-17-14-12(18-13)7-8-16-14/h7-11H,2-6H2,1H3,(H,16,17)(H2,18,19,20,21)/t10-,11+/m1/s1
InChIKeyRKTIESXUCQODPY-MNOVXSKESA-N
XLogP3.05
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methylcyclohexyl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
CID 46235785
1-[(3S)-1-acetylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
CID 46236114
trans-(1S,3S)-N-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylcarbamoylamino)cyclopentane-1-carboxamide
CID 59363362
(3S)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylcarbamoylamino)pyrrolidine-1-carboxylic acid
CID 140552160
1-(1-cyclopropylsulfonylpiperidin-3-yl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
CID 46233745
5H-pyrrolo[2,3-b]pyrazin-2-ylurea
CID 67385138
1-(2-oxo-1-pyrrolidin-2-ylpropyl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
CID 67385649
1-(1-phenylethyl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
CID 75181326
N-(5H-pyrrolo[2,3-b]pyrazin-2-yl)prop-2-enamide
CID 172683300
1-cyclopentyl-3-[7-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,5-naphthyridin-2-yl]urea
CID 90164320
1-(4-chlorophenyl)-3-[(1S,2R)-2-methylcyclohexyl]urea
CID 40784836
N-tert-butyl-5H-pyrrolo[2,3-b]pyrazin-2-amine
CID 162470615

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-methylcycloheptyl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea?
The IUPAC name of 1-[(1S,2R)-2-methylcycloheptyl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea (CID 46234076) is 1-[(1S,2R)-2-methylcycloheptyl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea.
What is the SMILES notation for 1-[(1S,2R)-2-methylcycloheptyl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea?
The canonical SMILES for 1-[(1S,2R)-2-methylcycloheptyl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea is C[C@@H]1CCCCC[C@@H]1NC(=O)Nc1cnc2[nH]ccc2n1.
What is the InChIKey of 1-[(1S,2R)-2-methylcycloheptyl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea?
The InChIKey is RKTIESXUCQODPY-MNOVXSKESA-N. The full InChI is InChI=1S/C15H21N5O/c1-10-5-3-2-4-6-11(10)19-15(21)20-13-9-17-14-12(18-13)7-8-16-14/h7-11H,2-6H2,1H3,(H,16,17)(H2,18,19,20,21)/t10-,11+/m1/s1.
What are the key properties of 1-[(1S,2R)-2-methylcycloheptyl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea?
1-[(1S,2R)-2-methylcycloheptyl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea has a molecular weight of 287.37 g/mol, XLogP of 3.05, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-methylcycloheptyl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea is sourced from PubChem (CID 46234076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).