3-(1-methylpyrazol-4-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-1-sulfanylpyrrolo[2,3-b]pyridine

C24H34N6S — CID 69051160

IUPAC3-(1-methylpyrazol-4-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-1-sulfanylpyrrolo[2,3-b]pyridine
SMILESCC(C)N1CCN(C2CCC(c3cnc4c(c3)c(-c3cnn(C)c3)cn4S)CC2)CC1
InChIInChI=1S/C24H34N6S/c1-17(2)28-8-10-29(11-9-28)21-6-4-18(5-7-21)19-12-22-23(20-14-26-27(3)15-20)16-30(31)24(22)25-13-19/h12-18,21,31H,4-11H2,1-3H3
InChIKeyIOLQBCTYAQEACK-UHFFFAOYSA-N
MW438.65 g/mol
LogP4.18
Rot. Bonds4

About 3-(1-methylpyrazol-4-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-1-sulfanylpyrrolo[2,3-b]pyridine

3-(1-methylpyrazol-4-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-1-sulfanylpyrrolo[2,3-b]pyridine (PubChem CID 69051160) has the molecular formula C24H34N6S and a molecular weight of 438.65 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-1-sulfanylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-1-sulfanylpyrrolo[2,3-b]pyridine
PubChem CID69051160
Molecular FormulaC24H34N6S
Molecular Weight438.65 g/mol
Exact Mass438.26
IUPAC Name3-(1-methylpyrazol-4-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-1-sulfanylpyrrolo[2,3-b]pyridine
SMILESCC(C)N1CCN(C2CCC(c3cnc4c(c3)c(-c3cnn(C)c3)cn4S)CC2)CC1
InChIInChI=1S/C24H34N6S/c1-17(2)28-8-10-29(11-9-28)21-6-4-18(5-7-21)19-12-22-23(20-14-26-27(3)15-20)16-30(31)24(22)25-13-19/h12-18,21,31H,4-11H2,1-3H3
InChIKeyIOLQBCTYAQEACK-UHFFFAOYSA-N
XLogP4.18
TPSA42.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.65
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-4-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-1-sulfanylpyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(1-methylpyrazol-4-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-1-sulfanylpyrrolo[2,3-b]pyridine (CID 69051160) is 3-(1-methylpyrazol-4-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-1-sulfanylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-1-sulfanylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-1-sulfanylpyrrolo[2,3-b]pyridine is CC(C)N1CCN(C2CCC(c3cnc4c(c3)c(-c3cnn(C)c3)cn4S)CC2)CC1.
What is the InChIKey of 3-(1-methylpyrazol-4-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-1-sulfanylpyrrolo[2,3-b]pyridine?
The InChIKey is IOLQBCTYAQEACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6S/c1-17(2)28-8-10-29(11-9-28)21-6-4-18(5-7-21)19-12-22-23(20-14-26-27(3)15-20)16-30(31)24(22)25-13-19/h12-18,21,31H,4-11H2,1-3H3.
What are the key properties of 3-(1-methylpyrazol-4-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-1-sulfanylpyrrolo[2,3-b]pyridine?
3-(1-methylpyrazol-4-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-1-sulfanylpyrrolo[2,3-b]pyridine has a molecular weight of 438.65 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-4-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-1-sulfanylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 69051160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).