1-[(3aS,6aR)-2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]but-2-yn-1-one

C34H31N7O — CID 171563264

IUPAC1-[(3aS,6aR)-2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1C[C@H]2CN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6ccccc6)nc54)cc3)C[C@H]2C1
InChIInChI=1S/C34H31N7O/c1-2-7-31(42)40-21-25-19-39(20-26(25)22-40)18-23-11-13-27(14-12-23)41-33(28-10-6-17-36-32(28)35)38-30-16-15-29(37-34(30)41)24-8-4-3-5-9-24/h3-6,8-17,25-26H,18-22H2,1H3,(H2,35,36)/t25-,26+
InChIKeyWECIJJJGIUDJLV-WMPKNSHKSA-N
MW553.67 g/mol
LogP4.65
Rot. Bonds5

About 1-[(3aS,6aR)-2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]but-2-yn-1-one

1-[(3aS,6aR)-2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]but-2-yn-1-one (PubChem CID 171563264) has the molecular formula C34H31N7O and a molecular weight of 553.67 g/mol. Its IUPAC name is 1-[(3aS,6aR)-2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[(3aS,6aR)-2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]but-2-yn-1-one
PubChem CID171563264
Molecular FormulaC34H31N7O
Molecular Weight553.67 g/mol
Exact Mass553.26
IUPAC Name1-[(3aS,6aR)-2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1C[C@H]2CN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6ccccc6)nc54)cc3)C[C@H]2C1
InChIInChI=1S/C34H31N7O/c1-2-7-31(42)40-21-25-19-39(20-26(25)22-40)18-23-11-13-27(14-12-23)41-33(28-10-6-17-36-32(28)35)38-30-16-15-29(37-34(30)41)24-8-4-3-5-9-24/h3-6,8-17,25-26H,18-22H2,1H3,(H2,35,36)/t25-,26+
InChIKeyWECIJJJGIUDJLV-WMPKNSHKSA-N
XLogP4.65
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.67
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[(3aS,6aR)-2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]but-2-yn-1-one with MolForge

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Related Compounds

3-[3-[4-[(3-aminoazetidin-1-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171068885
3-[3-[4-[[(3S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171495303
1-[4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 171563380
5-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-hydroxybenzaldehyde;ethane
CID 171103029
3-[3-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171495429
cyanamide;3-[5-phenyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171625744
[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methanol
CID 169175454
4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-methylpiperazine-1-carbonitrile;ethane
CID 171625663
(1R,4R)-5-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 174235774
1-[8-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]prop-2-en-1-one;ethane
CID 171563378
4-[[4-[2-(2-amino-3-pyridinyl)-5-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazine-1-carboxylic acid
CID 174235854
2-[(2S,6S)-4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-dimethylpiperazin-1-yl]pyrimidine-4-carbonitrile
CID 171495062

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]but-2-yn-1-one?
The IUPAC name of 1-[(3aS,6aR)-2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]but-2-yn-1-one (CID 171563264) is 1-[(3aS,6aR)-2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[(3aS,6aR)-2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]but-2-yn-1-one?
The canonical SMILES for 1-[(3aS,6aR)-2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]but-2-yn-1-one is CC#CC(=O)N1C[C@H]2CN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6ccccc6)nc54)cc3)C[C@H]2C1.
What is the InChIKey of 1-[(3aS,6aR)-2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]but-2-yn-1-one?
The InChIKey is WECIJJJGIUDJLV-WMPKNSHKSA-N. The full InChI is InChI=1S/C34H31N7O/c1-2-7-31(42)40-21-25-19-39(20-26(25)22-40)18-23-11-13-27(14-12-23)41-33(28-10-6-17-36-32(28)35)38-30-16-15-29(37-34(30)41)24-8-4-3-5-9-24/h3-6,8-17,25-26H,18-22H2,1H3,(H2,35,36)/t25-,26+.
What are the key properties of 1-[(3aS,6aR)-2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]but-2-yn-1-one?
1-[(3aS,6aR)-2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]but-2-yn-1-one has a molecular weight of 553.67 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]but-2-yn-1-one is sourced from PubChem (CID 171563264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).