6-propan-2-yloxy-1-[2-[4-(pyridin-4-ylmethylsulfonyl)piperazin-1-yl]-4-pyridinyl]-3H-pyrrolo[3,4-c]pyridine

C25H28N6O3S — CID 159729726

IUPAC6-propan-2-yloxy-1-[2-[4-(pyridin-4-ylmethylsulfonyl)piperazin-1-yl]-4-pyridinyl]-3H-pyrrolo[3,4-c]pyridine
SMILESCC(C)Oc1cc2c(cn1)CN=C2c1ccnc(N2CCN(S(=O)(=O)Cc3ccncc3)CC2)c1
InChIInChI=1S/C25H28N6O3S/c1-18(2)34-24-14-22-21(15-28-24)16-29-25(22)20-5-8-27-23(13-20)30-9-11-31(12-10-30)35(32,33)17-19-3-6-26-7-4-19/h3-8,13-15,18H,9-12,16-17H2,1-2H3
InChIKeyNBBXTADJPLYLFK-UHFFFAOYSA-N
MW492.61 g/mol
LogP2.66
Rot. Bonds7

About 6-propan-2-yloxy-1-[2-[4-(pyridin-4-ylmethylsulfonyl)piperazin-1-yl]-4-pyridinyl]-3H-pyrrolo[3,4-c]pyridine

6-propan-2-yloxy-1-[2-[4-(pyridin-4-ylmethylsulfonyl)piperazin-1-yl]-4-pyridinyl]-3H-pyrrolo[3,4-c]pyridine (PubChem CID 159729726) has the molecular formula C25H28N6O3S and a molecular weight of 492.61 g/mol. Its IUPAC name is 6-propan-2-yloxy-1-[2-[4-(pyridin-4-ylmethylsulfonyl)piperazin-1-yl]-4-pyridinyl]-3H-pyrrolo[3,4-c]pyridine.

Molecular Properties

Compound Name6-propan-2-yloxy-1-[2-[4-(pyridin-4-ylmethylsulfonyl)piperazin-1-yl]-4-pyridinyl]-3H-pyrrolo[3,4-c]pyridine
PubChem CID159729726
Molecular FormulaC25H28N6O3S
Molecular Weight492.61 g/mol
Exact Mass492.19
IUPAC Name6-propan-2-yloxy-1-[2-[4-(pyridin-4-ylmethylsulfonyl)piperazin-1-yl]-4-pyridinyl]-3H-pyrrolo[3,4-c]pyridine
SMILESCC(C)Oc1cc2c(cn1)CN=C2c1ccnc(N2CCN(S(=O)(=O)Cc3ccncc3)CC2)c1
InChIInChI=1S/C25H28N6O3S/c1-18(2)34-24-14-22-21(15-28-24)16-29-25(22)20-5-8-27-23(13-20)30-9-11-31(12-10-30)35(32,33)17-19-3-6-26-7-4-19/h3-8,13-15,18H,9-12,16-17H2,1-2H3
InChIKeyNBBXTADJPLYLFK-UHFFFAOYSA-N
XLogP2.66
TPSA100.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(6-Methoxy-3-pyridyl)-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyridin-2-amine
CID 68305341
6-(4-Methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-(4-phenylmethoxyphenyl)pyrrolo[2,3-b]pyridine
CID 127046815
2-Methyl-6-[4-[[3-(oxan-4-yl)-2-pyridinyl]oxy]piperidin-1-yl]pyridine
CID 54670306
2-[4-[[4-(1-Methylsulfonylpiperidin-4-yl)phenoxy]methyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine
CID 25253001
1-Methylsulfonyl-4-[[4-[1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]oxyphenyl]methyl]piperazine
CID 44481052
1-[[4-[1-(5-Fluoro-2-pyridinyl)piperidin-4-yl]oxyphenyl]methyl]-4-methylsulfonylpiperazine
CID 44481053
5-Fluoro-2-[4-[[4-(1-methylsulfonylpiperidin-4-yl)phenoxy]methyl]piperidin-1-yl]pyridine
CID 57930286
4-[3-fluoro-4-[4-(oxan-4-yloxy)-1H-pyrrolo[3,4-c]pyridin-3-yl]-2-pyridinyl]morpholine
CID 148139131
1-[2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine
CID 148897011
1-[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine
CID 149177071
4-[4-[6-(2-fluoroethoxy)-3H-pyrrolo[3,4-c]pyridin-1-yl]-2-pyridinyl]morpholine
CID 149453235
4-[4-[6-(5-fluoro-2-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-c]pyridin-1-yl]-2-pyridinyl]morpholine
CID 153122819

Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yloxy-1-[2-[4-(pyridin-4-ylmethylsulfonyl)piperazin-1-yl]-4-pyridinyl]-3H-pyrrolo[3,4-c]pyridine?
The IUPAC name of 6-propan-2-yloxy-1-[2-[4-(pyridin-4-ylmethylsulfonyl)piperazin-1-yl]-4-pyridinyl]-3H-pyrrolo[3,4-c]pyridine (CID 159729726) is 6-propan-2-yloxy-1-[2-[4-(pyridin-4-ylmethylsulfonyl)piperazin-1-yl]-4-pyridinyl]-3H-pyrrolo[3,4-c]pyridine.
What is the SMILES notation for 6-propan-2-yloxy-1-[2-[4-(pyridin-4-ylmethylsulfonyl)piperazin-1-yl]-4-pyridinyl]-3H-pyrrolo[3,4-c]pyridine?
The canonical SMILES for 6-propan-2-yloxy-1-[2-[4-(pyridin-4-ylmethylsulfonyl)piperazin-1-yl]-4-pyridinyl]-3H-pyrrolo[3,4-c]pyridine is CC(C)Oc1cc2c(cn1)CN=C2c1ccnc(N2CCN(S(=O)(=O)Cc3ccncc3)CC2)c1.
What is the InChIKey of 6-propan-2-yloxy-1-[2-[4-(pyridin-4-ylmethylsulfonyl)piperazin-1-yl]-4-pyridinyl]-3H-pyrrolo[3,4-c]pyridine?
The InChIKey is NBBXTADJPLYLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3S/c1-18(2)34-24-14-22-21(15-28-24)16-29-25(22)20-5-8-27-23(13-20)30-9-11-31(12-10-30)35(32,33)17-19-3-6-26-7-4-19/h3-8,13-15,18H,9-12,16-17H2,1-2H3.
What are the key properties of 6-propan-2-yloxy-1-[2-[4-(pyridin-4-ylmethylsulfonyl)piperazin-1-yl]-4-pyridinyl]-3H-pyrrolo[3,4-c]pyridine?
6-propan-2-yloxy-1-[2-[4-(pyridin-4-ylmethylsulfonyl)piperazin-1-yl]-4-pyridinyl]-3H-pyrrolo[3,4-c]pyridine has a molecular weight of 492.61 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yloxy-1-[2-[4-(pyridin-4-ylmethylsulfonyl)piperazin-1-yl]-4-pyridinyl]-3H-pyrrolo[3,4-c]pyridine is sourced from PubChem (CID 159729726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).