1-[(3S)-3-(pyrido[2,3-b]pyrazin-6-ylamino)azocan-1-yl]butan-1-one

C18H25N5O — CID 164633574

IUPAC1-[(3S)-3-(pyrido[2,3-b]pyrazin-6-ylamino)azocan-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCCC[C@H](Nc2ccc3nccnc3n2)C1
InChIInChI=1S/C18H25N5O/c1-2-6-17(24)23-12-5-3-4-7-14(13-23)21-16-9-8-15-18(22-16)20-11-10-19-15/h8-11,14H,2-7,12-13H2,1H3,(H,20,21,22)/t14-/m0/s1
InChIKeyYOMIYVSIEOKGIW-AWEZNQCLSA-N
MW327.43 g/mol
LogP3.01
Rot. Bonds4

About 1-[(3S)-3-(pyrido[2,3-b]pyrazin-6-ylamino)azocan-1-yl]butan-1-one

1-[(3S)-3-(pyrido[2,3-b]pyrazin-6-ylamino)azocan-1-yl]butan-1-one (PubChem CID 164633574) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-[(3S)-3-(pyrido[2,3-b]pyrazin-6-ylamino)azocan-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(pyrido[2,3-b]pyrazin-6-ylamino)azocan-1-yl]butan-1-one
PubChem CID164633574
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name1-[(3S)-3-(pyrido[2,3-b]pyrazin-6-ylamino)azocan-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCCC[C@H](Nc2ccc3nccnc3n2)C1
InChIInChI=1S/C18H25N5O/c1-2-6-17(24)23-12-5-3-4-7-14(13-23)21-16-9-8-15-18(22-16)20-11-10-19-15/h8-11,14H,2-7,12-13H2,1H3,(H,20,21,22)/t14-/m0/s1
InChIKeyYOMIYVSIEOKGIW-AWEZNQCLSA-N
XLogP3.01
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(pyrido[2,3-b]pyrazin-6-ylamino)azocan-1-yl]butan-1-one?
The IUPAC name of 1-[(3S)-3-(pyrido[2,3-b]pyrazin-6-ylamino)azocan-1-yl]butan-1-one (CID 164633574) is 1-[(3S)-3-(pyrido[2,3-b]pyrazin-6-ylamino)azocan-1-yl]butan-1-one.
What is the SMILES notation for 1-[(3S)-3-(pyrido[2,3-b]pyrazin-6-ylamino)azocan-1-yl]butan-1-one?
The canonical SMILES for 1-[(3S)-3-(pyrido[2,3-b]pyrazin-6-ylamino)azocan-1-yl]butan-1-one is CCCC(=O)N1CCCCC[C@H](Nc2ccc3nccnc3n2)C1.
What is the InChIKey of 1-[(3S)-3-(pyrido[2,3-b]pyrazin-6-ylamino)azocan-1-yl]butan-1-one?
The InChIKey is YOMIYVSIEOKGIW-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25N5O/c1-2-6-17(24)23-12-5-3-4-7-14(13-23)21-16-9-8-15-18(22-16)20-11-10-19-15/h8-11,14H,2-7,12-13H2,1H3,(H,20,21,22)/t14-/m0/s1.
What are the key properties of 1-[(3S)-3-(pyrido[2,3-b]pyrazin-6-ylamino)azocan-1-yl]butan-1-one?
1-[(3S)-3-(pyrido[2,3-b]pyrazin-6-ylamino)azocan-1-yl]butan-1-one has a molecular weight of 327.43 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(pyrido[2,3-b]pyrazin-6-ylamino)azocan-1-yl]butan-1-one is sourced from PubChem (CID 164633574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).