1-[(2R,4S)-4-[4-amino-3-[2-(2,3-dimethylbenzimidazol-5-yl)ethynyl]pyrrolo[3,2-c]pyridin-1-yl]-2-(2-methoxyethyl)pyrrolidin-1-yl]prop-2-en-1-one

C28H30N6O2 — CID 170388113

IUPAC1-[(2R,4S)-4-[4-amino-3-[2-(2,3-dimethylbenzimidazol-5-yl)ethynyl]pyrrolo[3,2-c]pyridin-1-yl]-2-(2-methoxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](n2cc(C#Cc3ccc4nc(C)n(C)c4c3)c3c(N)nccc32)C[C@@H]1CCOC
InChIInChI=1S/C28H30N6O2/c1-5-26(35)34-17-22(15-21(34)11-13-36-4)33-16-20(27-24(33)10-12-30-28(27)29)8-6-19-7-9-23-25(14-19)32(3)18(2)31-23/h5,7,9-10,12,14,16,21-22H,1,11,13,15,17H2,2-4H3,(H2,29,30)/t21-,22-/m0/s1
InChIKeyIGGSWKAVMBHMHX-VXKWHMMOSA-N
MW482.59 g/mol
LogP3.58
Rot. Bonds5

About 1-[(2R,4S)-4-[4-amino-3-[2-(2,3-dimethylbenzimidazol-5-yl)ethynyl]pyrrolo[3,2-c]pyridin-1-yl]-2-(2-methoxyethyl)pyrrolidin-1-yl]prop-2-en-1-one

1-[(2R,4S)-4-[4-amino-3-[2-(2,3-dimethylbenzimidazol-5-yl)ethynyl]pyrrolo[3,2-c]pyridin-1-yl]-2-(2-methoxyethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 170388113) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 1-[(2R,4S)-4-[4-amino-3-[2-(2,3-dimethylbenzimidazol-5-yl)ethynyl]pyrrolo[3,2-c]pyridin-1-yl]-2-(2-methoxyethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R,4S)-4-[4-amino-3-[2-(2,3-dimethylbenzimidazol-5-yl)ethynyl]pyrrolo[3,2-c]pyridin-1-yl]-2-(2-methoxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID170388113
Molecular FormulaC28H30N6O2
Molecular Weight482.59 g/mol
Exact Mass482.24
IUPAC Name1-[(2R,4S)-4-[4-amino-3-[2-(2,3-dimethylbenzimidazol-5-yl)ethynyl]pyrrolo[3,2-c]pyridin-1-yl]-2-(2-methoxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](n2cc(C#Cc3ccc4nc(C)n(C)c4c3)c3c(N)nccc32)C[C@@H]1CCOC
InChIInChI=1S/C28H30N6O2/c1-5-26(35)34-17-22(15-21(34)11-13-36-4)33-16-20(27-24(33)10-12-30-28(27)29)8-6-19-7-9-23-25(14-19)32(3)18(2)31-23/h5,7,9-10,12,14,16,21-22H,1,11,13,15,17H2,2-4H3,(H2,29,30)/t21-,22-/m0/s1
InChIKeyIGGSWKAVMBHMHX-VXKWHMMOSA-N
XLogP3.58
TPSA91.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-4-[4-amino-3-[2-(2,3-dimethylbenzimidazol-5-yl)ethynyl]pyrrolo[3,2-c]pyridin-1-yl]-2-(2-methoxyethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R,4S)-4-[4-amino-3-[2-(2,3-dimethylbenzimidazol-5-yl)ethynyl]pyrrolo[3,2-c]pyridin-1-yl]-2-(2-methoxyethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 170388113) is 1-[(2R,4S)-4-[4-amino-3-[2-(2,3-dimethylbenzimidazol-5-yl)ethynyl]pyrrolo[3,2-c]pyridin-1-yl]-2-(2-methoxyethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R,4S)-4-[4-amino-3-[2-(2,3-dimethylbenzimidazol-5-yl)ethynyl]pyrrolo[3,2-c]pyridin-1-yl]-2-(2-methoxyethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R,4S)-4-[4-amino-3-[2-(2,3-dimethylbenzimidazol-5-yl)ethynyl]pyrrolo[3,2-c]pyridin-1-yl]-2-(2-methoxyethyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](n2cc(C#Cc3ccc4nc(C)n(C)c4c3)c3c(N)nccc32)C[C@@H]1CCOC.
What is the InChIKey of 1-[(2R,4S)-4-[4-amino-3-[2-(2,3-dimethylbenzimidazol-5-yl)ethynyl]pyrrolo[3,2-c]pyridin-1-yl]-2-(2-methoxyethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is IGGSWKAVMBHMHX-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H30N6O2/c1-5-26(35)34-17-22(15-21(34)11-13-36-4)33-16-20(27-24(33)10-12-30-28(27)29)8-6-19-7-9-23-25(14-19)32(3)18(2)31-23/h5,7,9-10,12,14,16,21-22H,1,11,13,15,17H2,2-4H3,(H2,29,30)/t21-,22-/m0/s1.
What are the key properties of 1-[(2R,4S)-4-[4-amino-3-[2-(2,3-dimethylbenzimidazol-5-yl)ethynyl]pyrrolo[3,2-c]pyridin-1-yl]-2-(2-methoxyethyl)pyrrolidin-1-yl]prop-2-en-1-one?
1-[(2R,4S)-4-[4-amino-3-[2-(2,3-dimethylbenzimidazol-5-yl)ethynyl]pyrrolo[3,2-c]pyridin-1-yl]-2-(2-methoxyethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 482.59 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-4-[4-amino-3-[2-(2,3-dimethylbenzimidazol-5-yl)ethynyl]pyrrolo[3,2-c]pyridin-1-yl]-2-(2-methoxyethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170388113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).