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

C27H36N8O2 — CID 118067804

IUPAC3-[(2S)-1-methoxypropan-2-yl]-7,7-dimethyl-2-[3-methyl-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-5-propan-2-ylpyrrolo[3,2-f]benzimidazol-6-one
SMILESCOC[C@H](C)n1c(-c2cn3c(C)nnc3c(NC(C)C)n2)nc2cc3c(cc21)N(C(C)C)C(=O)C3(C)C
InChIInChI=1S/C27H36N8O2/c1-14(2)28-23-25-32-31-17(6)33(25)12-20(29-23)24-30-19-10-18-21(11-22(19)35(24)16(5)13-37-9)34(15(3)4)26(36)27(18,7)8/h10-12,14-16H,13H2,1-9H3,(H,28,29)/t16-/m0/s1
InChIKeyFPWZOXHHCOUKBP-INIZCTEOSA-N
MW504.64 g/mol
LogP4.51
Rot. Bonds7

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

3-[(2S)-1-methoxypropan-2-yl]-7,7-dimethyl-2-[3-methyl-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-5-propan-2-ylpyrrolo[3,2-f]benzimidazol-6-one (PubChem CID 118067804) has the molecular formula C27H36N8O2 and a molecular weight of 504.64 g/mol. Its IUPAC name is 3-[(2S)-1-methoxypropan-2-yl]-7,7-dimethyl-2-[3-methyl-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-5-propan-2-ylpyrrolo[3,2-f]benzimidazol-6-one.

Molecular Properties

Compound Name3-[(2S)-1-methoxypropan-2-yl]-7,7-dimethyl-2-[3-methyl-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-5-propan-2-ylpyrrolo[3,2-f]benzimidazol-6-one
PubChem CID118067804
Molecular FormulaC27H36N8O2
Molecular Weight504.64 g/mol
Exact Mass504.30
IUPAC Name3-[(2S)-1-methoxypropan-2-yl]-7,7-dimethyl-2-[3-methyl-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-5-propan-2-ylpyrrolo[3,2-f]benzimidazol-6-one
SMILESCOC[C@H](C)n1c(-c2cn3c(C)nnc3c(NC(C)C)n2)nc2cc3c(cc21)N(C(C)C)C(=O)C3(C)C
InChIInChI=1S/C27H36N8O2/c1-14(2)28-23-25-32-31-17(6)33(25)12-20(29-23)24-30-19-10-18-21(11-22(19)35(24)16(5)13-37-9)34(15(3)4)26(36)27(18,7)8/h10-12,14-16H,13H2,1-9H3,(H,28,29)/t16-/m0/s1
InChIKeyFPWZOXHHCOUKBP-INIZCTEOSA-N
XLogP4.51
TPSA102.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-methoxypropan-2-yl]-7,7-dimethyl-2-[3-methyl-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-5-propan-2-ylpyrrolo[3,2-f]benzimidazol-6-one?
The IUPAC name of 3-[(2S)-1-methoxypropan-2-yl]-7,7-dimethyl-2-[3-methyl-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-5-propan-2-ylpyrrolo[3,2-f]benzimidazol-6-one (CID 118067804) is 3-[(2S)-1-methoxypropan-2-yl]-7,7-dimethyl-2-[3-methyl-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-5-propan-2-ylpyrrolo[3,2-f]benzimidazol-6-one.
What is the SMILES notation for 3-[(2S)-1-methoxypropan-2-yl]-7,7-dimethyl-2-[3-methyl-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-5-propan-2-ylpyrrolo[3,2-f]benzimidazol-6-one?
The canonical SMILES for 3-[(2S)-1-methoxypropan-2-yl]-7,7-dimethyl-2-[3-methyl-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-5-propan-2-ylpyrrolo[3,2-f]benzimidazol-6-one is COC[C@H](C)n1c(-c2cn3c(C)nnc3c(NC(C)C)n2)nc2cc3c(cc21)N(C(C)C)C(=O)C3(C)C.
What is the InChIKey of 3-[(2S)-1-methoxypropan-2-yl]-7,7-dimethyl-2-[3-methyl-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-5-propan-2-ylpyrrolo[3,2-f]benzimidazol-6-one?
The InChIKey is FPWZOXHHCOUKBP-INIZCTEOSA-N. The full InChI is InChI=1S/C27H36N8O2/c1-14(2)28-23-25-32-31-17(6)33(25)12-20(29-23)24-30-19-10-18-21(11-22(19)35(24)16(5)13-37-9)34(15(3)4)26(36)27(18,7)8/h10-12,14-16H,13H2,1-9H3,(H,28,29)/t16-/m0/s1.
What are the key properties of 3-[(2S)-1-methoxypropan-2-yl]-7,7-dimethyl-2-[3-methyl-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-5-propan-2-ylpyrrolo[3,2-f]benzimidazol-6-one?
3-[(2S)-1-methoxypropan-2-yl]-7,7-dimethyl-2-[3-methyl-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-5-propan-2-ylpyrrolo[3,2-f]benzimidazol-6-one has a molecular weight of 504.64 g/mol, XLogP of 4.51, 7 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]-7,7-dimethyl-2-[3-methyl-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-5-propan-2-ylpyrrolo[3,2-f]benzimidazol-6-one is sourced from PubChem (CID 118067804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).