4-[2-(7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-(2-methylsulfonylethyl)cyclohexan-1-amine

C26H34N6O2S — CID 138686679

IUPAC4-[2-(7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-(2-methylsulfonylethyl)cyclohexan-1-amine
SMILESCC(C)c1c(-c2cn(C)c3ncncc23)[nH]c2ccc(C3CCC(NCCS(C)(=O)=O)CC3)nc12
InChIInChI=1S/C26H34N6O2S/c1-16(2)23-24(20-14-32(3)26-19(20)13-27-15-29-26)31-22-10-9-21(30-25(22)23)17-5-7-18(8-6-17)28-11-12-35(4,33)34/h9-10,13-18,28,31H,5-8,11-12H2,1-4H3
InChIKeyLPAISNUZQYRMNI-UHFFFAOYSA-N
MW494.67 g/mol
LogP4.30
Rot. Bonds7

About 4-[2-(7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-(2-methylsulfonylethyl)cyclohexan-1-amine

4-[2-(7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-(2-methylsulfonylethyl)cyclohexan-1-amine (PubChem CID 138686679) has the molecular formula C26H34N6O2S and a molecular weight of 494.67 g/mol. Its IUPAC name is 4-[2-(7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-(2-methylsulfonylethyl)cyclohexan-1-amine.

Molecular Properties

Compound Name4-[2-(7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-(2-methylsulfonylethyl)cyclohexan-1-amine
PubChem CID138686679
Molecular FormulaC26H34N6O2S
Molecular Weight494.67 g/mol
Exact Mass494.25
IUPAC Name4-[2-(7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-(2-methylsulfonylethyl)cyclohexan-1-amine
SMILESCC(C)c1c(-c2cn(C)c3ncncc23)[nH]c2ccc(C3CCC(NCCS(C)(=O)=O)CC3)nc12
InChIInChI=1S/C26H34N6O2S/c1-16(2)23-24(20-14-32(3)26-19(20)13-27-15-29-26)31-22-10-9-21(30-25(22)23)17-5-7-18(8-6-17)28-11-12-35(4,33)34/h9-10,13-18,28,31H,5-8,11-12H2,1-4H3
InChIKeyLPAISNUZQYRMNI-UHFFFAOYSA-N
XLogP4.30
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.67
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[2-(7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-(2-methylsulfonylethyl)cyclohexan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-(2-methylsulfonylethyl)cyclohexan-1-amine?
The IUPAC name of 4-[2-(7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-(2-methylsulfonylethyl)cyclohexan-1-amine (CID 138686679) is 4-[2-(7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-(2-methylsulfonylethyl)cyclohexan-1-amine.
What is the SMILES notation for 4-[2-(7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-(2-methylsulfonylethyl)cyclohexan-1-amine?
The canonical SMILES for 4-[2-(7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-(2-methylsulfonylethyl)cyclohexan-1-amine is CC(C)c1c(-c2cn(C)c3ncncc23)[nH]c2ccc(C3CCC(NCCS(C)(=O)=O)CC3)nc12.
What is the InChIKey of 4-[2-(7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-(2-methylsulfonylethyl)cyclohexan-1-amine?
The InChIKey is LPAISNUZQYRMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O2S/c1-16(2)23-24(20-14-32(3)26-19(20)13-27-15-29-26)31-22-10-9-21(30-25(22)23)17-5-7-18(8-6-17)28-11-12-35(4,33)34/h9-10,13-18,28,31H,5-8,11-12H2,1-4H3.
What are the key properties of 4-[2-(7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-(2-methylsulfonylethyl)cyclohexan-1-amine?
4-[2-(7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-(2-methylsulfonylethyl)cyclohexan-1-amine has a molecular weight of 494.67 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-(2-methylsulfonylethyl)cyclohexan-1-amine is sourced from PubChem (CID 138686679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).