5-[(1S)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrazin-2-amine

C25H31FN6 — CID 167072748

IUPAC5-[(1S)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrazin-2-amine
SMILESC=CCCN1CCc2c([nH]c3ccccc23)[C@H]1c1cnc(NC2CN(CCCF)C2)cn1
InChIInChI=1S/C25H31FN6/c1-2-3-12-32-13-9-20-19-7-4-5-8-21(19)30-24(20)25(32)22-14-28-23(15-27-22)29-18-16-31(17-18)11-6-10-26/h2,4-5,7-8,14-15,18,25,30H,1,3,6,9-13,16-17H2,(H,28,29)/t25-/m1/s1
InChIKeySXFGLITWLPOURX-RUZDIDTESA-N
MW434.56 g/mol
LogP3.94
Rot. Bonds9

About 5-[(1S)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrazin-2-amine

5-[(1S)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrazin-2-amine (PubChem CID 167072748) has the molecular formula C25H31FN6 and a molecular weight of 434.56 g/mol. Its IUPAC name is 5-[(1S)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrazin-2-amine.

Molecular Properties

Compound Name5-[(1S)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrazin-2-amine
PubChem CID167072748
Molecular FormulaC25H31FN6
Molecular Weight434.56 g/mol
Exact Mass434.26
IUPAC Name5-[(1S)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrazin-2-amine
SMILESC=CCCN1CCc2c([nH]c3ccccc23)[C@H]1c1cnc(NC2CN(CCCF)C2)cn1
InChIInChI=1S/C25H31FN6/c1-2-3-12-32-13-9-20-19-7-4-5-8-21(19)30-24(20)25(32)22-14-28-23(15-27-22)29-18-16-31(17-18)11-6-10-26/h2,4-5,7-8,14-15,18,25,30H,1,3,6,9-13,16-17H2,(H,28,29)/t25-/m1/s1
InChIKeySXFGLITWLPOURX-RUZDIDTESA-N
XLogP3.94
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[(1S)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-propylpyrrolidin-3-yl]pyrazin-2-amine
CID 167072866
1-(5-bromo-2-pyridinyl)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 164561440
N-[4-[(1R)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-prop-2-enylazetidin-3-amine
CID 167072875
N-[1-(3-fluoropropyl)azetidin-3-yl]-5-[(6S)-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyrazin-2-amine
CID 146518517
N-[4-(2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]azetidin-3-amine
CID 164561517
6-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine
CID 164561257
5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-propylpyrrolidin-3-yl]pyrazin-2-amine
CID 164561430
5-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrazin-2-amine
CID 134453554
2,2-difluoro-3-[1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-2-yl]propan-1-ol
CID 149365733
5-[(1S,3R)-2-(2-bicyclo[3.1.1]heptanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-propylpyrrolidin-3-yl]pyrazin-2-amine
CID 164561341
6-[(1S,3R)-2-(2,2-difluoro-2-phosphanylethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]pyridin-3-amine
CID 170365495
ethyl (E)-3-[4-[(1R)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoate
CID 138643029

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrazin-2-amine?
The IUPAC name of 5-[(1S)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrazin-2-amine (CID 167072748) is 5-[(1S)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrazin-2-amine.
What is the SMILES notation for 5-[(1S)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrazin-2-amine?
The canonical SMILES for 5-[(1S)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrazin-2-amine is C=CCCN1CCc2c([nH]c3ccccc23)[C@H]1c1cnc(NC2CN(CCCF)C2)cn1.
What is the InChIKey of 5-[(1S)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrazin-2-amine?
The InChIKey is SXFGLITWLPOURX-RUZDIDTESA-N. The full InChI is InChI=1S/C25H31FN6/c1-2-3-12-32-13-9-20-19-7-4-5-8-21(19)30-24(20)25(32)22-14-28-23(15-27-22)29-18-16-31(17-18)11-6-10-26/h2,4-5,7-8,14-15,18,25,30H,1,3,6,9-13,16-17H2,(H,28,29)/t25-/m1/s1.
What are the key properties of 5-[(1S)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrazin-2-amine?
5-[(1S)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrazin-2-amine has a molecular weight of 434.56 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrazin-2-amine is sourced from PubChem (CID 167072748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).