3-[(2S)-1-methoxypropan-2-yl]-5,7,7-trimethyl-2-[3-methyl-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]pyrrolo[3,2-f]benzimidazol-6-one

C25H32N8O2 — CID 118067803

IUPAC3-[(2S)-1-methoxypropan-2-yl]-5,7,7-trimethyl-2-[3-methyl-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]pyrrolo[3,2-f]benzimidazol-6-one
SMILESCOC[C@H](C)n1c(-c2cn3c(C)nnc3c(NC(C)C)n2)nc2cc3c(cc21)N(C)C(=O)C3(C)C
InChIInChI=1S/C25H32N8O2/c1-13(2)26-21-23-30-29-15(4)32(23)11-18(27-21)22-28-17-9-16-19(31(7)24(34)25(16,5)6)10-20(17)33(22)14(3)12-35-8/h9-11,13-14H,12H2,1-8H3,(H,26,27)/t14-/m0/s1
InChIKeySWJQEZHLVSBGGV-AWEZNQCLSA-N
MW476.59 g/mol
LogP3.73
Rot. Bonds6

About 3-[(2S)-1-methoxypropan-2-yl]-5,7,7-trimethyl-2-[3-methyl-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]pyrrolo[3,2-f]benzimidazol-6-one

3-[(2S)-1-methoxypropan-2-yl]-5,7,7-trimethyl-2-[3-methyl-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]pyrrolo[3,2-f]benzimidazol-6-one (PubChem CID 118067803) has the molecular formula C25H32N8O2 and a molecular weight of 476.59 g/mol. Its IUPAC name is 3-[(2S)-1-methoxypropan-2-yl]-5,7,7-trimethyl-2-[3-methyl-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]pyrrolo[3,2-f]benzimidazol-6-one.

Molecular Properties

Compound Name3-[(2S)-1-methoxypropan-2-yl]-5,7,7-trimethyl-2-[3-methyl-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]pyrrolo[3,2-f]benzimidazol-6-one
PubChem CID118067803
Molecular FormulaC25H32N8O2
Molecular Weight476.59 g/mol
Exact Mass476.26
IUPAC Name3-[(2S)-1-methoxypropan-2-yl]-5,7,7-trimethyl-2-[3-methyl-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]pyrrolo[3,2-f]benzimidazol-6-one
SMILESCOC[C@H](C)n1c(-c2cn3c(C)nnc3c(NC(C)C)n2)nc2cc3c(cc21)N(C)C(=O)C3(C)C
InChIInChI=1S/C25H32N8O2/c1-13(2)26-21-23-30-29-15(4)32(23)11-18(27-21)22-28-17-9-16-19(31(7)24(34)25(16,5)6)10-20(17)33(22)14(3)12-35-8/h9-11,13-14H,12H2,1-8H3,(H,26,27)/t14-/m0/s1
InChIKeySWJQEZHLVSBGGV-AWEZNQCLSA-N
XLogP3.73
TPSA102.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[(2S)-1-methoxypropan-2-yl]-5,7,7-trimethyl-2-[3-methyl-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]pyrrolo[3,2-f]benzimidazol-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-methoxypropan-2-yl]-5,7,7-trimethyl-2-[3-methyl-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]pyrrolo[3,2-f]benzimidazol-6-one?
The IUPAC name of 3-[(2S)-1-methoxypropan-2-yl]-5,7,7-trimethyl-2-[3-methyl-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]pyrrolo[3,2-f]benzimidazol-6-one (CID 118067803) is 3-[(2S)-1-methoxypropan-2-yl]-5,7,7-trimethyl-2-[3-methyl-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]pyrrolo[3,2-f]benzimidazol-6-one.
What is the SMILES notation for 3-[(2S)-1-methoxypropan-2-yl]-5,7,7-trimethyl-2-[3-methyl-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]pyrrolo[3,2-f]benzimidazol-6-one?
The canonical SMILES for 3-[(2S)-1-methoxypropan-2-yl]-5,7,7-trimethyl-2-[3-methyl-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]pyrrolo[3,2-f]benzimidazol-6-one is COC[C@H](C)n1c(-c2cn3c(C)nnc3c(NC(C)C)n2)nc2cc3c(cc21)N(C)C(=O)C3(C)C.
What is the InChIKey of 3-[(2S)-1-methoxypropan-2-yl]-5,7,7-trimethyl-2-[3-methyl-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]pyrrolo[3,2-f]benzimidazol-6-one?
The InChIKey is SWJQEZHLVSBGGV-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H32N8O2/c1-13(2)26-21-23-30-29-15(4)32(23)11-18(27-21)22-28-17-9-16-19(31(7)24(34)25(16,5)6)10-20(17)33(22)14(3)12-35-8/h9-11,13-14H,12H2,1-8H3,(H,26,27)/t14-/m0/s1.
What are the key properties of 3-[(2S)-1-methoxypropan-2-yl]-5,7,7-trimethyl-2-[3-methyl-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]pyrrolo[3,2-f]benzimidazol-6-one?
3-[(2S)-1-methoxypropan-2-yl]-5,7,7-trimethyl-2-[3-methyl-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]pyrrolo[3,2-f]benzimidazol-6-one has a molecular weight of 476.59 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-methoxypropan-2-yl]-5,7,7-trimethyl-2-[3-methyl-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]pyrrolo[3,2-f]benzimidazol-6-one is sourced from PubChem (CID 118067803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).