4-[7-[(4-aminocyclohexyl)methyl]-2-(butylamino)pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide

C23H32N6O2S — CID 71544314

IUPAC4-[7-[(4-aminocyclohexyl)methyl]-2-(butylamino)pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide
SMILESCCCCNc1ncc2c(-c3ccc(S(N)(=O)=O)cc3)cn(CC3CCC(N)CC3)c2n1
InChIInChI=1S/C23H32N6O2S/c1-2-3-12-26-23-27-13-20-21(17-6-10-19(11-7-17)32(25,30)31)15-29(22(20)28-23)14-16-4-8-18(24)9-5-16/h6-7,10-11,13,15-16,18H,2-5,8-9,12,14,24H2,1H3,(H2,25,30,31)(H,26,27,28)
InChIKeyNNCZCOVYNZJFEA-UHFFFAOYSA-N
MW456.62 g/mol
LogP3.48
Rot. Bonds8

About 4-[7-[(4-aminocyclohexyl)methyl]-2-(butylamino)pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide

4-[7-[(4-aminocyclohexyl)methyl]-2-(butylamino)pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide (PubChem CID 71544314) has the molecular formula C23H32N6O2S and a molecular weight of 456.62 g/mol. Its IUPAC name is 4-[7-[(4-aminocyclohexyl)methyl]-2-(butylamino)pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[7-[(4-aminocyclohexyl)methyl]-2-(butylamino)pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide
PubChem CID71544314
Molecular FormulaC23H32N6O2S
Molecular Weight456.62 g/mol
Exact Mass456.23
IUPAC Name4-[7-[(4-aminocyclohexyl)methyl]-2-(butylamino)pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide
SMILESCCCCNc1ncc2c(-c3ccc(S(N)(=O)=O)cc3)cn(CC3CCC(N)CC3)c2n1
InChIInChI=1S/C23H32N6O2S/c1-2-3-12-26-23-27-13-20-21(17-6-10-19(11-7-17)32(25,30)31)15-29(22(20)28-23)14-16-4-8-18(24)9-5-16/h6-7,10-11,13,15-16,18H,2-5,8-9,12,14,24H2,1H3,(H2,25,30,31)(H,26,27,28)
InChIKeyNNCZCOVYNZJFEA-UHFFFAOYSA-N
XLogP3.48
TPSA128.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[(4-aminocyclohexyl)methyl]-2-(butylamino)pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide?
The IUPAC name of 4-[7-[(4-aminocyclohexyl)methyl]-2-(butylamino)pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide (CID 71544314) is 4-[7-[(4-aminocyclohexyl)methyl]-2-(butylamino)pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[7-[(4-aminocyclohexyl)methyl]-2-(butylamino)pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[7-[(4-aminocyclohexyl)methyl]-2-(butylamino)pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide is CCCCNc1ncc2c(-c3ccc(S(N)(=O)=O)cc3)cn(CC3CCC(N)CC3)c2n1.
What is the InChIKey of 4-[7-[(4-aminocyclohexyl)methyl]-2-(butylamino)pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide?
The InChIKey is NNCZCOVYNZJFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O2S/c1-2-3-12-26-23-27-13-20-21(17-6-10-19(11-7-17)32(25,30)31)15-29(22(20)28-23)14-16-4-8-18(24)9-5-16/h6-7,10-11,13,15-16,18H,2-5,8-9,12,14,24H2,1H3,(H2,25,30,31)(H,26,27,28).
What are the key properties of 4-[7-[(4-aminocyclohexyl)methyl]-2-(butylamino)pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide?
4-[7-[(4-aminocyclohexyl)methyl]-2-(butylamino)pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide has a molecular weight of 456.62 g/mol, XLogP of 3.48, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[(4-aminocyclohexyl)methyl]-2-(butylamino)pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide is sourced from PubChem (CID 71544314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).