3-[2-[(2S)-butan-2-yl]-3-hydroxy-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]propyl-(diaminomethylidene)azanium

C22H28N7O+ — CID 135926582

IUPAC3-[2-[(2S)-butan-2-yl]-3-hydroxy-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]propyl-(diaminomethylidene)azanium
SMILESCC[C@H](C)c1nc2c(CCC[NH+]=C(N)N)nc(-c3c[nH]c4ccccc34)cn2c1O
InChIInChI=1S/C22H27N7O/c1-3-13(2)19-21(30)29-12-18(15-11-26-16-8-5-4-7-14(15)16)27-17(20(29)28-19)9-6-10-25-22(23)24/h4-5,7-8,11-13,26,30H,3,6,9-10H2,1-2H3,(H4,23,24,25)/p+1/t13-/m0/s1
InChIKeyAVNJFDTZJJNPKF-ZDUSSCGKSA-O
MW406.51 g/mol
LogP1.38
Rot. Bonds7

About 3-[2-[(2S)-butan-2-yl]-3-hydroxy-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]propyl-(diaminomethylidene)azanium

3-[2-[(2S)-butan-2-yl]-3-hydroxy-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]propyl-(diaminomethylidene)azanium (PubChem CID 135926582) has the molecular formula C22H28N7O+ and a molecular weight of 406.51 g/mol. Its IUPAC name is 3-[2-[(2S)-butan-2-yl]-3-hydroxy-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]propyl-(diaminomethylidene)azanium.

Molecular Properties

Compound Name3-[2-[(2S)-butan-2-yl]-3-hydroxy-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]propyl-(diaminomethylidene)azanium
PubChem CID135926582
Molecular FormulaC22H28N7O+
Molecular Weight406.51 g/mol
Exact Mass406.23
IUPAC Name3-[2-[(2S)-butan-2-yl]-3-hydroxy-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]propyl-(diaminomethylidene)azanium
SMILESCC[C@H](C)c1nc2c(CCC[NH+]=C(N)N)nc(-c3c[nH]c4ccccc34)cn2c1O
InChIInChI=1S/C22H27N7O/c1-3-13(2)19-21(30)29-12-18(15-11-26-16-8-5-4-7-14(15)16)27-17(20(29)28-19)9-6-10-25-22(23)24/h4-5,7-8,11-13,26,30H,3,6,9-10H2,1-2H3,(H4,23,24,25)/p+1/t13-/m0/s1
InChIKeyAVNJFDTZJJNPKF-ZDUSSCGKSA-O
XLogP1.38
TPSA132.22 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 51.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S)-butan-2-yl]-3-hydroxy-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]propyl-(diaminomethylidene)azanium?
The IUPAC name of 3-[2-[(2S)-butan-2-yl]-3-hydroxy-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]propyl-(diaminomethylidene)azanium (CID 135926582) is 3-[2-[(2S)-butan-2-yl]-3-hydroxy-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]propyl-(diaminomethylidene)azanium.
What is the SMILES notation for 3-[2-[(2S)-butan-2-yl]-3-hydroxy-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]propyl-(diaminomethylidene)azanium?
The canonical SMILES for 3-[2-[(2S)-butan-2-yl]-3-hydroxy-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]propyl-(diaminomethylidene)azanium is CC[C@H](C)c1nc2c(CCC[NH+]=C(N)N)nc(-c3c[nH]c4ccccc34)cn2c1O.
What is the InChIKey of 3-[2-[(2S)-butan-2-yl]-3-hydroxy-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]propyl-(diaminomethylidene)azanium?
The InChIKey is AVNJFDTZJJNPKF-ZDUSSCGKSA-O. The full InChI is InChI=1S/C22H27N7O/c1-3-13(2)19-21(30)29-12-18(15-11-26-16-8-5-4-7-14(15)16)27-17(20(29)28-19)9-6-10-25-22(23)24/h4-5,7-8,11-13,26,30H,3,6,9-10H2,1-2H3,(H4,23,24,25)/p+1/t13-/m0/s1.
What are the key properties of 3-[2-[(2S)-butan-2-yl]-3-hydroxy-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]propyl-(diaminomethylidene)azanium?
3-[2-[(2S)-butan-2-yl]-3-hydroxy-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]propyl-(diaminomethylidene)azanium has a molecular weight of 406.51 g/mol, XLogP of 1.38, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S)-butan-2-yl]-3-hydroxy-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]propyl-(diaminomethylidene)azanium is sourced from PubChem (CID 135926582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).