trans-(1S,3S)-N-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylcarbamoylamino)cyclopentane-1-carboxamide

C14H18N6O2 — CID 59363362

IUPACtrans-(1S,3S)-N-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylcarbamoylamino)cyclopentane-1-carboxamide
SMILESCNC(=O)[C@H]1CC[C@H](NC(=O)Nc2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C14H18N6O2/c1-15-13(21)8-2-3-9(6-8)18-14(22)20-11-7-17-12-10(19-11)4-5-16-12/h4-5,7-9H,2-3,6H2,1H3,(H,15,21)(H,16,17)(H2,18,19,20,22)/t8-,9-/m0/s1
InChIKeyLPNXIRQIQNVWOY-IUCAKERBSA-N
MW302.34 g/mol
LogP0.99
Rot. Bonds3

About trans-(1S,3S)-N-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylcarbamoylamino)cyclopentane-1-carboxamide

trans-(1S,3S)-N-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylcarbamoylamino)cyclopentane-1-carboxamide (PubChem CID 59363362) has the molecular formula C14H18N6O2 and a molecular weight of 302.34 g/mol. Its IUPAC name is trans-(1S,3S)-N-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylcarbamoylamino)cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3S)-N-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylcarbamoylamino)cyclopentane-1-carboxamide
PubChem CID59363362
Molecular FormulaC14H18N6O2
Molecular Weight302.34 g/mol
Exact Mass302.15
IUPAC Nametrans-(1S,3S)-N-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylcarbamoylamino)cyclopentane-1-carboxamide
SMILESCNC(=O)[C@H]1CC[C@H](NC(=O)Nc2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C14H18N6O2/c1-15-13(21)8-2-3-9(6-8)18-14(22)20-11-7-17-12-10(19-11)4-5-16-12/h4-5,7-9H,2-3,6H2,1H3,(H,15,21)(H,16,17)(H2,18,19,20,22)/t8-,9-/m0/s1
InChIKeyLPNXIRQIQNVWOY-IUCAKERBSA-N
XLogP0.99
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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
(3S)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylcarbamoylamino)pyrrolidine-1-carboxylic acid
CID 140552160
1-[(1S,2R)-2-methylcycloheptyl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
CID 46234076
1-(1-cyclopropylsulfonylpiperidin-3-yl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
CID 46233745
1-[(3R)-1-propylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
CID 46234561
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-[(1-propan-2-ylsulfonylpyrrolidin-2-yl)methyl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
CID 59363357
1-(4-methyl-5H-pyrrolo[2,3-b]pyrazin-4-ium-2-yl)-3-spiro[2.5]octan-7-ylurea
CID 91088909

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-N-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylcarbamoylamino)cyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,3S)-N-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylcarbamoylamino)cyclopentane-1-carboxamide (CID 59363362) is trans-(1S,3S)-N-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylcarbamoylamino)cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,3S)-N-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylcarbamoylamino)cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,3S)-N-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylcarbamoylamino)cyclopentane-1-carboxamide is CNC(=O)[C@H]1CC[C@H](NC(=O)Nc2cnc3[nH]ccc3n2)C1.
What is the InChIKey of trans-(1S,3S)-N-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylcarbamoylamino)cyclopentane-1-carboxamide?
The InChIKey is LPNXIRQIQNVWOY-IUCAKERBSA-N. The full InChI is InChI=1S/C14H18N6O2/c1-15-13(21)8-2-3-9(6-8)18-14(22)20-11-7-17-12-10(19-11)4-5-16-12/h4-5,7-9H,2-3,6H2,1H3,(H,15,21)(H,16,17)(H2,18,19,20,22)/t8-,9-/m0/s1.
What are the key properties of trans-(1S,3S)-N-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylcarbamoylamino)cyclopentane-1-carboxamide?
trans-(1S,3S)-N-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylcarbamoylamino)cyclopentane-1-carboxamide has a molecular weight of 302.34 g/mol, XLogP of 0.99, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-N-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylcarbamoylamino)cyclopentane-1-carboxamide is sourced from PubChem (CID 59363362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).