7,8-dimethyl-6-[5-[4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine

C26H35N7O2S — CID 138686761

IUPAC7,8-dimethyl-6-[5-[4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine
SMILESCc1c(-c2[nH]c3ccc(N4CCN(CCCS(C)(=O)=O)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C26H35N7O2S/c1-17(2)23-24(20-15-33-26(27-16-28-33)19(4)18(20)3)29-21-7-8-22(30-25(21)23)32-12-10-31(11-13-32)9-6-14-36(5,34)35/h7-8,15-17,29H,6,9-14H2,1-5H3
InChIKeyCUPGNVYDTUXSNA-UHFFFAOYSA-N
MW509.68 g/mol
LogP3.57
Rot. Bonds7

About 7,8-dimethyl-6-[5-[4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine

7,8-dimethyl-6-[5-[4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 138686761) has the molecular formula C26H35N7O2S and a molecular weight of 509.68 g/mol. Its IUPAC name is 7,8-dimethyl-6-[5-[4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name7,8-dimethyl-6-[5-[4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID138686761
Molecular FormulaC26H35N7O2S
Molecular Weight509.68 g/mol
Exact Mass509.26
IUPAC Name7,8-dimethyl-6-[5-[4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine
SMILESCc1c(-c2[nH]c3ccc(N4CCN(CCCS(C)(=O)=O)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C26H35N7O2S/c1-17(2)23-24(20-15-33-26(27-16-28-33)19(4)18(20)3)29-21-7-8-22(30-25(21)23)32-12-10-31(11-13-32)9-6-14-36(5,34)35/h7-8,15-17,29H,6,9-14H2,1-5H3
InChIKeyCUPGNVYDTUXSNA-UHFFFAOYSA-N
XLogP3.57
TPSA99.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.68
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7,8-dimethyl-6-[5-[4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-6-[5-[4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of 7,8-dimethyl-6-[5-[4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine (CID 138686761) is 7,8-dimethyl-6-[5-[4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for 7,8-dimethyl-6-[5-[4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for 7,8-dimethyl-6-[5-[4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine is Cc1c(-c2[nH]c3ccc(N4CCN(CCCS(C)(=O)=O)CC4)nc3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of 7,8-dimethyl-6-[5-[4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is CUPGNVYDTUXSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O2S/c1-17(2)23-24(20-15-33-26(27-16-28-33)19(4)18(20)3)29-21-7-8-22(30-25(21)23)32-12-10-31(11-13-32)9-6-14-36(5,34)35/h7-8,15-17,29H,6,9-14H2,1-5H3.
What are the key properties of 7,8-dimethyl-6-[5-[4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine?
7,8-dimethyl-6-[5-[4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 509.68 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-6-[5-[4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 138686761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).