4-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylcyclohexan-1-amine

C20H27N5S — CID 69051327

IUPAC4-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylcyclohexan-1-amine
SMILESCC(C)NC1CCC(c2cnc3c(c2)c(-c2cnn(C)c2)cn3S)CC1
InChIInChI=1S/C20H27N5S/c1-13(2)23-17-6-4-14(5-7-17)15-8-18-19(16-10-22-24(3)11-16)12-25(26)20(18)21-9-15/h8-14,17,23,26H,4-7H2,1-3H3
InChIKeyZXZQVHMEHUGBIA-UHFFFAOYSA-N
MW369.54 g/mol
LogP4.15
Rot. Bonds4

About 4-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylcyclohexan-1-amine

4-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylcyclohexan-1-amine (PubChem CID 69051327) has the molecular formula C20H27N5S and a molecular weight of 369.54 g/mol. Its IUPAC name is 4-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylcyclohexan-1-amine.

Molecular Properties

Compound Name4-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylcyclohexan-1-amine
PubChem CID69051327
Molecular FormulaC20H27N5S
Molecular Weight369.54 g/mol
Exact Mass369.20
IUPAC Name4-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylcyclohexan-1-amine
SMILESCC(C)NC1CCC(c2cnc3c(c2)c(-c2cnn(C)c2)cn3S)CC1
InChIInChI=1S/C20H27N5S/c1-13(2)23-17-6-4-14(5-7-17)15-8-18-19(16-10-22-24(3)11-16)12-25(26)20(18)21-9-15/h8-14,17,23,26H,4-7H2,1-3H3
InChIKeyZXZQVHMEHUGBIA-UHFFFAOYSA-N
XLogP4.15
TPSA47.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.54
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylcyclohexan-1-amine?
The IUPAC name of 4-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylcyclohexan-1-amine (CID 69051327) is 4-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylcyclohexan-1-amine.
What is the SMILES notation for 4-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylcyclohexan-1-amine?
The canonical SMILES for 4-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylcyclohexan-1-amine is CC(C)NC1CCC(c2cnc3c(c2)c(-c2cnn(C)c2)cn3S)CC1.
What is the InChIKey of 4-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylcyclohexan-1-amine?
The InChIKey is ZXZQVHMEHUGBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5S/c1-13(2)23-17-6-4-14(5-7-17)15-8-18-19(16-10-22-24(3)11-16)12-25(26)20(18)21-9-15/h8-14,17,23,26H,4-7H2,1-3H3.
What are the key properties of 4-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylcyclohexan-1-amine?
4-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylcyclohexan-1-amine has a molecular weight of 369.54 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylcyclohexan-1-amine is sourced from PubChem (CID 69051327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).