4-amino-3-[3-(6-methoxy-3-pyridinyl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]pent-3-en-2-one

C25H25N5O2 — CID 159725461

IUPAC4-amino-3-[3-(6-methoxy-3-pyridinyl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]pent-3-en-2-one
SMILESCOc1ccc(-c2cn([C@@H](C)c3ccccn3)c3cc(C(C(C)=O)=C(C)N)cnc23)cn1
InChIInChI=1S/C25H25N5O2/c1-15(26)24(17(3)31)19-11-22-25(29-13-19)20(18-8-9-23(32-4)28-12-18)14-30(22)16(2)21-7-5-6-10-27-21/h5-14,16H,26H2,1-4H3/t16-/m0/s1
InChIKeyZKPWQKHNCVOQPR-INIZCTEOSA-N
MW427.51 g/mol
LogP4.39
Rot. Bonds6

About 4-amino-3-[3-(6-methoxy-3-pyridinyl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]pent-3-en-2-one

4-amino-3-[3-(6-methoxy-3-pyridinyl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]pent-3-en-2-one (PubChem CID 159725461) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 4-amino-3-[3-(6-methoxy-3-pyridinyl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]pent-3-en-2-one.

Molecular Properties

Compound Name4-amino-3-[3-(6-methoxy-3-pyridinyl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]pent-3-en-2-one
PubChem CID159725461
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name4-amino-3-[3-(6-methoxy-3-pyridinyl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]pent-3-en-2-one
SMILESCOc1ccc(-c2cn([C@@H](C)c3ccccn3)c3cc(C(C(C)=O)=C(C)N)cnc23)cn1
InChIInChI=1S/C25H25N5O2/c1-15(26)24(17(3)31)19-11-22-25(29-13-19)20(18-8-9-23(32-4)28-12-18)14-30(22)16(2)21-7-5-6-10-27-21/h5-14,16H,26H2,1-4H3/t16-/m0/s1
InChIKeyZKPWQKHNCVOQPR-INIZCTEOSA-N
XLogP4.39
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-amino-3-[3-(6-methoxy-3-pyridinyl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]pent-3-en-2-one with MolForge

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Related Compounds

4-[6-[(Z)-2-amino-4-oxopent-2-en-3-yl]-1-[cyclohexyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
CID 118069573
methyl 4-[6-(2-amino-4-oxopent-2-en-3-yl)-1-[fluoro(dipyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate
CID 146782304
ethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate
CID 118059725
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylbenzamide;1-[5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-pyridinyl]propan-1-one;4-[3-(6-methoxy-3-pyridinyl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[3-(2-methoxypyrimidin-5-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
CID 157224486
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoic acid
CID 118059817
methyl 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropane-1-carboxylate
CID 118059732
2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
CID 118060012
6-methoxy-N-(1-pyridin-2-ylethyl)pyridine-3-carboxamide
CID 24645455
methyl 5-[6-(2-imino-4-oxopentan-3-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]thiophene-2-carboxylate
CID 123424399
3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1R)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
CID 118059912
3,5-dimethyl-4-[3-methyl-1-(1-pyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;ethane
CID 142558064
2-[3-[6-[(Z)-2-amino-4-oxopent-2-en-3-yl]-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]phenyl]acetic acid
CID 118069587

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[3-(6-methoxy-3-pyridinyl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]pent-3-en-2-one?
The IUPAC name of 4-amino-3-[3-(6-methoxy-3-pyridinyl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]pent-3-en-2-one (CID 159725461) is 4-amino-3-[3-(6-methoxy-3-pyridinyl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]pent-3-en-2-one.
What is the SMILES notation for 4-amino-3-[3-(6-methoxy-3-pyridinyl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]pent-3-en-2-one?
The canonical SMILES for 4-amino-3-[3-(6-methoxy-3-pyridinyl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]pent-3-en-2-one is COc1ccc(-c2cn([C@@H](C)c3ccccn3)c3cc(C(C(C)=O)=C(C)N)cnc23)cn1.
What is the InChIKey of 4-amino-3-[3-(6-methoxy-3-pyridinyl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]pent-3-en-2-one?
The InChIKey is ZKPWQKHNCVOQPR-INIZCTEOSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-15(26)24(17(3)31)19-11-22-25(29-13-19)20(18-8-9-23(32-4)28-12-18)14-30(22)16(2)21-7-5-6-10-27-21/h5-14,16H,26H2,1-4H3/t16-/m0/s1.
What are the key properties of 4-amino-3-[3-(6-methoxy-3-pyridinyl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]pent-3-en-2-one?
4-amino-3-[3-(6-methoxy-3-pyridinyl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]pent-3-en-2-one has a molecular weight of 427.51 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[3-(6-methoxy-3-pyridinyl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]pent-3-en-2-one is sourced from PubChem (CID 159725461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).