3-(2,4-dimethylpyrimidin-5-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine;formamide

C25H29N7O — CID 175084816

IUPAC3-(2,4-dimethylpyrimidin-5-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine;formamide
SMILESCc1ncc(-c2c[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)c(C)n1.NC=O
InChIInChI=1S/C24H26N6.CH3NO/c1-16-22(14-25-17(2)28-16)23-15-27-24-21(23)12-19(13-26-24)18-4-6-20(7-5-18)30-10-8-29(3)9-11-30;2-1-3/h4-7,12-15H,8-11H2,1-3H3,(H,26,27);1H,(H2,2,3)
InChIKeyXSUIJROPWYHJAF-UHFFFAOYSA-N
MW443.56 g/mol
LogP3.16
Rot. Bonds3

About 3-(2,4-dimethylpyrimidin-5-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine;formamide

3-(2,4-dimethylpyrimidin-5-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine;formamide (PubChem CID 175084816) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is 3-(2,4-dimethylpyrimidin-5-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine;formamide.

Molecular Properties

Compound Name3-(2,4-dimethylpyrimidin-5-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine;formamide
PubChem CID175084816
Molecular FormulaC25H29N7O
Molecular Weight443.56 g/mol
Exact Mass443.24
IUPAC Name3-(2,4-dimethylpyrimidin-5-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine;formamide
SMILESCc1ncc(-c2c[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)c(C)n1.NC=O
InChIInChI=1S/C24H26N6.CH3NO/c1-16-22(14-25-17(2)28-16)23-15-27-24-21(23)12-19(13-26-24)18-4-6-20(7-5-18)30-10-8-29(3)9-11-30;2-1-3/h4-7,12-15H,8-11H2,1-3H3,(H,26,27);1H,(H2,2,3)
InChIKeyXSUIJROPWYHJAF-UHFFFAOYSA-N
XLogP3.16
TPSA104.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 151646717
3,5-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole
CID 175584716
4,5-dimethyl-2-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;formamide
CID 175086328
2-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-1,3-oxazole
CID 146274463
3-iodo-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 138754280
N-methyl-N'-[[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]ethane-1,2-diamine
CID 146274984
N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 146274386
3-(2,5-dimethylpyrimidin-4-yl)-5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 175089364
N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzenesulfonamide
CID 146274727
[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-piperidin-1-ylmethanone
CID 146274420
[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-morpholin-4-ylmethanone
CID 146274494
2-cyclopentyl-N-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide
CID 146274356

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylpyrimidin-5-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine;formamide?
The IUPAC name of 3-(2,4-dimethylpyrimidin-5-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine;formamide (CID 175084816) is 3-(2,4-dimethylpyrimidin-5-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine;formamide.
What is the SMILES notation for 3-(2,4-dimethylpyrimidin-5-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine;formamide?
The canonical SMILES for 3-(2,4-dimethylpyrimidin-5-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine;formamide is Cc1ncc(-c2c[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)c(C)n1.NC=O.
What is the InChIKey of 3-(2,4-dimethylpyrimidin-5-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine;formamide?
The InChIKey is XSUIJROPWYHJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6.CH3NO/c1-16-22(14-25-17(2)28-16)23-15-27-24-21(23)12-19(13-26-24)18-4-6-20(7-5-18)30-10-8-29(3)9-11-30;2-1-3/h4-7,12-15H,8-11H2,1-3H3,(H,26,27);1H,(H2,2,3).
What are the key properties of 3-(2,4-dimethylpyrimidin-5-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine;formamide?
3-(2,4-dimethylpyrimidin-5-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine;formamide has a molecular weight of 443.56 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylpyrimidin-5-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine;formamide is sourced from PubChem (CID 175084816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).