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

C22H27N7O — CID 135398684

IUPAC2-[3-[2-[(2S)-butan-2-yl]-3-hydroxy-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine
SMILESCC[C@H](C)c1nc2c(CCCN=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)/t13-/m0/s1
InChIKeyAVNJFDTZJJNPKF-ZDUSSCGKSA-N
MW405.51 g/mol
LogP3.30
Rot. Bonds7

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

2-[3-[2-[(2S)-butan-2-yl]-3-hydroxy-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine (PubChem CID 135398684) has the molecular formula C22H27N7O and a molecular weight of 405.51 g/mol. Its IUPAC name is 2-[3-[2-[(2S)-butan-2-yl]-3-hydroxy-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[2-[(2S)-butan-2-yl]-3-hydroxy-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine
PubChem CID135398684
Molecular FormulaC22H27N7O
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC Name2-[3-[2-[(2S)-butan-2-yl]-3-hydroxy-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine
SMILESCC[C@H](C)c1nc2c(CCCN=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)/t13-/m0/s1
InChIKeyAVNJFDTZJJNPKF-ZDUSSCGKSA-N
XLogP3.30
TPSA130.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 2-[3-[2-[(2S)-butan-2-yl]-3-hydroxy-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine?
The IUPAC name of 2-[3-[2-[(2S)-butan-2-yl]-3-hydroxy-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine (CID 135398684) is 2-[3-[2-[(2S)-butan-2-yl]-3-hydroxy-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine.
What is the SMILES notation for 2-[3-[2-[(2S)-butan-2-yl]-3-hydroxy-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine?
The canonical SMILES for 2-[3-[2-[(2S)-butan-2-yl]-3-hydroxy-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine is CC[C@H](C)c1nc2c(CCCN=C(N)N)nc(-c3c[nH]c4ccccc34)cn2c1O.
What is the InChIKey of 2-[3-[2-[(2S)-butan-2-yl]-3-hydroxy-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine?
The InChIKey is AVNJFDTZJJNPKF-ZDUSSCGKSA-N. 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)/t13-/m0/s1.
What are the key properties of 2-[3-[2-[(2S)-butan-2-yl]-3-hydroxy-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine?
2-[3-[2-[(2S)-butan-2-yl]-3-hydroxy-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine has a molecular weight of 405.51 g/mol, XLogP of 3.30, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(2S)-butan-2-yl]-3-hydroxy-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine is sourced from PubChem (CID 135398684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).