1-methyl-3-[4-(4-methylpiperazin-1-yl)phenyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one

C27H27N7O — CID 51035923

IUPAC1-methyl-3-[4-(4-methylpiperazin-1-yl)phenyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one
SMILESCN1CCN(c2ccc(-n3c(-c4cc(-c5cnc6[nH]ccc6c5)ccn4)cn(C)c3=O)cc2)CC1
InChIInChI=1S/C27H27N7O/c1-31-11-13-33(14-12-31)22-3-5-23(6-4-22)34-25(18-32(2)27(34)35)24-16-19(7-9-28-24)21-15-20-8-10-29-26(20)30-17-21/h3-10,15-18H,11-14H2,1-2H3,(H,29,30)
InChIKeyIWNNMGAWXNTPMV-UHFFFAOYSA-N
MW465.56 g/mol
LogP3.53
Rot. Bonds4

About 1-methyl-3-[4-(4-methylpiperazin-1-yl)phenyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one

1-methyl-3-[4-(4-methylpiperazin-1-yl)phenyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one (PubChem CID 51035923) has the molecular formula C27H27N7O and a molecular weight of 465.56 g/mol. Its IUPAC name is 1-methyl-3-[4-(4-methylpiperazin-1-yl)phenyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one.

Molecular Properties

Compound Name1-methyl-3-[4-(4-methylpiperazin-1-yl)phenyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one
PubChem CID51035923
Molecular FormulaC27H27N7O
Molecular Weight465.56 g/mol
Exact Mass465.23
IUPAC Name1-methyl-3-[4-(4-methylpiperazin-1-yl)phenyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one
SMILESCN1CCN(c2ccc(-n3c(-c4cc(-c5cnc6[nH]ccc6c5)ccn4)cn(C)c3=O)cc2)CC1
InChIInChI=1S/C27H27N7O/c1-31-11-13-33(14-12-31)22-3-5-23(6-4-22)34-25(18-32(2)27(34)35)24-16-19(7-9-28-24)21-15-20-8-10-29-26(20)30-17-21/h3-10,15-18H,11-14H2,1-2H3,(H,29,30)
InChIKeyIWNNMGAWXNTPMV-UHFFFAOYSA-N
XLogP3.53
TPSA74.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4-[4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]imidazol-2-one
CID 87251576
1-methyl-4-[4-(6-methyl-7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-3-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]imidazol-2-one
CID 146989543
5-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 151650457
5-[5-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-3-methyl-2-oxoimidazol-1-yl]-2-(4-methylpiperazin-1-yl)benzonitrile
CID 51037166
2-[4-[3-methyl-2-oxo-5-[4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]imidazol-1-yl]phenyl]butanenitrile
CID 123622101
4-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazol-2-one
CID 51036135
4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyridine-2-carboxylic acid
CID 82388447
1-methyl-4-[4-(6-methyl-7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-3-(3-phenoxyphenyl)imidazol-2-one
CID 158933491
3-[(4-methoxyphenyl)methyl]-1-methyl-4-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one
CID 67054757
N-[(Z)-1-(methylideneamino)-2-[5-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-4-pyridinyl]ethenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 138605107
2-methyl-2-[4-[3-methyl-2-oxo-5-[4-[5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-3-yl]-2-pyridinyl]imidazol-1-yl]phenyl]propanenitrile
CID 159455236
(4-methylpiperazin-1-yl)-[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazin-2-yl]methanone
CID 66556102

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-(4-methylpiperazin-1-yl)phenyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one?
The IUPAC name of 1-methyl-3-[4-(4-methylpiperazin-1-yl)phenyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one (CID 51035923) is 1-methyl-3-[4-(4-methylpiperazin-1-yl)phenyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one.
What is the SMILES notation for 1-methyl-3-[4-(4-methylpiperazin-1-yl)phenyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one?
The canonical SMILES for 1-methyl-3-[4-(4-methylpiperazin-1-yl)phenyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one is CN1CCN(c2ccc(-n3c(-c4cc(-c5cnc6[nH]ccc6c5)ccn4)cn(C)c3=O)cc2)CC1.
What is the InChIKey of 1-methyl-3-[4-(4-methylpiperazin-1-yl)phenyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one?
The InChIKey is IWNNMGAWXNTPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O/c1-31-11-13-33(14-12-31)22-3-5-23(6-4-22)34-25(18-32(2)27(34)35)24-16-19(7-9-28-24)21-15-20-8-10-29-26(20)30-17-21/h3-10,15-18H,11-14H2,1-2H3,(H,29,30).
What are the key properties of 1-methyl-3-[4-(4-methylpiperazin-1-yl)phenyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one?
1-methyl-3-[4-(4-methylpiperazin-1-yl)phenyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one has a molecular weight of 465.56 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(4-methylpiperazin-1-yl)phenyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one is sourced from PubChem (CID 51035923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).