2-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-1,3-oxazole

C27H25N5O — CID 146274463

IUPAC2-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-1,3-oxazole
SMILESCN1CCN(c2ccc(-c3cnc4[nH]cc(-c5ccc(-c6ncco6)cc5)c4c3)cc2)CC1
InChIInChI=1S/C27H25N5O/c1-31-11-13-32(14-12-31)23-8-6-19(7-9-23)22-16-24-25(18-30-26(24)29-17-22)20-2-4-21(5-3-20)27-28-10-15-33-27/h2-10,15-18H,11-14H2,1H3,(H,29,30)
InChIKeyFLPHSERPHQFLSD-UHFFFAOYSA-N
MW435.53 g/mol
LogP5.30
Rot. Bonds4

About 2-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-1,3-oxazole

2-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-1,3-oxazole (PubChem CID 146274463) has the molecular formula C27H25N5O and a molecular weight of 435.53 g/mol. Its IUPAC name is 2-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-1,3-oxazole
PubChem CID146274463
Molecular FormulaC27H25N5O
Molecular Weight435.53 g/mol
Exact Mass435.21
IUPAC Name2-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-1,3-oxazole
SMILESCN1CCN(c2ccc(-c3cnc4[nH]cc(-c5ccc(-c6ncco6)cc5)c4c3)cc2)CC1
InChIInChI=1S/C27H25N5O/c1-31-11-13-32(14-12-31)23-8-6-19(7-9-23)22-16-24-25(18-30-26(24)29-17-22)20-2-4-21(5-3-20)27-28-10-15-33-27/h2-10,15-18H,11-14H2,1H3,(H,29,30)
InChIKeyFLPHSERPHQFLSD-UHFFFAOYSA-N
XLogP5.30
TPSA61.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]phenyl]-1,3-oxazole
CID 146274381
4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 151646717
3-iodo-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 138754280
3,5-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole
CID 175584716
N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 146274386
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]-morpholin-4-ylmethanone
CID 146274494
[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-piperidin-1-ylmethanone
CID 146274420
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
3-(2,4-dimethylpyrimidin-5-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine;formamide
CID 175084816
N,N-dimethyl-2-[[5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]oxy]ethanamine
CID 146274717
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 2-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-1,3-oxazole?
The IUPAC name of 2-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-1,3-oxazole (CID 146274463) is 2-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-1,3-oxazole.
What is the SMILES notation for 2-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-1,3-oxazole?
The canonical SMILES for 2-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-1,3-oxazole is CN1CCN(c2ccc(-c3cnc4[nH]cc(-c5ccc(-c6ncco6)cc5)c4c3)cc2)CC1.
What is the InChIKey of 2-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-1,3-oxazole?
The InChIKey is FLPHSERPHQFLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O/c1-31-11-13-32(14-12-31)23-8-6-19(7-9-23)22-16-24-25(18-30-26(24)29-17-22)20-2-4-21(5-3-20)27-28-10-15-33-27/h2-10,15-18H,11-14H2,1H3,(H,29,30).
What are the key properties of 2-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-1,3-oxazole?
2-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-1,3-oxazole has a molecular weight of 435.53 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-1,3-oxazole is sourced from PubChem (CID 146274463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).