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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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).