3-(3,4-dimethoxyphenyl)-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine

C25H27N5O2 — CID 177374376

IUPAC3-(3,4-dimethoxyphenyl)-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(-c2c[nH]c3ncc(-c4ccc(N5CCN(C)CC5)nc4)cc23)cc1OC
InChIInChI=1S/C25H27N5O2/c1-29-8-10-30(11-9-29)24-7-5-18(14-26-24)19-12-20-21(16-28-25(20)27-15-19)17-4-6-22(31-2)23(13-17)32-3/h4-7,12-16H,8-11H2,1-3H3,(H,27,28)
InChIKeyDDRBYHCCNVHSNR-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.06
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine

3-(3,4-dimethoxyphenyl)-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 177374376) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID177374376
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name3-(3,4-dimethoxyphenyl)-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(-c2c[nH]c3ncc(-c4ccc(N5CCN(C)CC5)nc4)cc23)cc1OC
InChIInChI=1S/C25H27N5O2/c1-29-8-10-30(11-9-29)24-7-5-18(14-26-24)19-12-20-21(16-28-25(20)27-15-19)17-4-6-22(31-2)23(13-17)32-3/h4-7,12-16H,8-11H2,1-3H3,(H,27,28)
InChIKeyDDRBYHCCNVHSNR-UHFFFAOYSA-N
XLogP4.06
TPSA66.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine (CID 177374376) is 3-(3,4-dimethoxyphenyl)-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine is COc1ccc(-c2c[nH]c3ncc(-c4ccc(N5CCN(C)CC5)nc4)cc23)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is DDRBYHCCNVHSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-29-8-10-30(11-9-29)24-7-5-18(14-26-24)19-12-20-21(16-28-25(20)27-15-19)17-4-6-22(31-2)23(13-17)32-3/h4-7,12-16H,8-11H2,1-3H3,(H,27,28).
What are the key properties of 3-(3,4-dimethoxyphenyl)-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine?
3-(3,4-dimethoxyphenyl)-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 429.52 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 177374376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).