6-[1-[(2S)-1-methoxypropan-2-yl]-6-propan-2-ylbenzimidazol-2-yl]-3-methyl-N-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine

C23H31N7O — CID 118067811

IUPAC6-[1-[(2S)-1-methoxypropan-2-yl]-6-propan-2-ylbenzimidazol-2-yl]-3-methyl-N-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
SMILESCOC[C@H](C)n1c(-c2cn3c(C)nnc3c(NC(C)C)n2)nc2ccc(C(C)C)cc21
InChIInChI=1S/C23H31N7O/c1-13(2)17-8-9-18-20(10-17)30(15(5)12-31-7)22(26-18)19-11-29-16(6)27-28-23(29)21(25-19)24-14(3)4/h8-11,13-15H,12H2,1-7H3,(H,24,25)/t15-/m0/s1
InChIKeySQXMEUOMKUKCNK-HNNXBMFYSA-N
MW421.55 g/mol
LogP4.60
Rot. Bonds7

About 6-[1-[(2S)-1-methoxypropan-2-yl]-6-propan-2-ylbenzimidazol-2-yl]-3-methyl-N-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine

6-[1-[(2S)-1-methoxypropan-2-yl]-6-propan-2-ylbenzimidazol-2-yl]-3-methyl-N-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (PubChem CID 118067811) has the molecular formula C23H31N7O and a molecular weight of 421.55 g/mol. Its IUPAC name is 6-[1-[(2S)-1-methoxypropan-2-yl]-6-propan-2-ylbenzimidazol-2-yl]-3-methyl-N-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine.

Molecular Properties

Compound Name6-[1-[(2S)-1-methoxypropan-2-yl]-6-propan-2-ylbenzimidazol-2-yl]-3-methyl-N-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
PubChem CID118067811
Molecular FormulaC23H31N7O
Molecular Weight421.55 g/mol
Exact Mass421.26
IUPAC Name6-[1-[(2S)-1-methoxypropan-2-yl]-6-propan-2-ylbenzimidazol-2-yl]-3-methyl-N-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
SMILESCOC[C@H](C)n1c(-c2cn3c(C)nnc3c(NC(C)C)n2)nc2ccc(C(C)C)cc21
InChIInChI=1S/C23H31N7O/c1-13(2)17-8-9-18-20(10-17)30(15(5)12-31-7)22(26-18)19-11-29-16(6)27-28-23(29)21(25-19)24-14(3)4/h8-11,13-15H,12H2,1-7H3,(H,24,25)/t15-/m0/s1
InChIKeySQXMEUOMKUKCNK-HNNXBMFYSA-N
XLogP4.60
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[1-[(2S)-1-methoxypropan-2-yl]-6-propan-2-ylbenzimidazol-2-yl]-3-methyl-N-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[(2S)-1-methoxypropan-2-yl]-6-propan-2-ylbenzimidazol-2-yl]-3-methyl-N-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The IUPAC name of 6-[1-[(2S)-1-methoxypropan-2-yl]-6-propan-2-ylbenzimidazol-2-yl]-3-methyl-N-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (CID 118067811) is 6-[1-[(2S)-1-methoxypropan-2-yl]-6-propan-2-ylbenzimidazol-2-yl]-3-methyl-N-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine.
What is the SMILES notation for 6-[1-[(2S)-1-methoxypropan-2-yl]-6-propan-2-ylbenzimidazol-2-yl]-3-methyl-N-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The canonical SMILES for 6-[1-[(2S)-1-methoxypropan-2-yl]-6-propan-2-ylbenzimidazol-2-yl]-3-methyl-N-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine is COC[C@H](C)n1c(-c2cn3c(C)nnc3c(NC(C)C)n2)nc2ccc(C(C)C)cc21.
What is the InChIKey of 6-[1-[(2S)-1-methoxypropan-2-yl]-6-propan-2-ylbenzimidazol-2-yl]-3-methyl-N-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The InChIKey is SQXMEUOMKUKCNK-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H31N7O/c1-13(2)17-8-9-18-20(10-17)30(15(5)12-31-7)22(26-18)19-11-29-16(6)27-28-23(29)21(25-19)24-14(3)4/h8-11,13-15H,12H2,1-7H3,(H,24,25)/t15-/m0/s1.
What are the key properties of 6-[1-[(2S)-1-methoxypropan-2-yl]-6-propan-2-ylbenzimidazol-2-yl]-3-methyl-N-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
6-[1-[(2S)-1-methoxypropan-2-yl]-6-propan-2-ylbenzimidazol-2-yl]-3-methyl-N-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine has a molecular weight of 421.55 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(2S)-1-methoxypropan-2-yl]-6-propan-2-ylbenzimidazol-2-yl]-3-methyl-N-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine is sourced from PubChem (CID 118067811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).