1-[4-[[4-amino-5-(4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one

C22H25N5O3S — CID 162650864

IUPAC1-[4-[[4-amino-5-(4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Cn2cc(-c3ccc(S(C)(=O)=O)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C22H25N5O3S/c1-3-19(28)26-10-8-15(9-11-26)12-27-13-18(20-21(23)24-14-25-22(20)27)16-4-6-17(7-5-16)31(2,29)30/h3-7,13-15H,1,8-12H2,2H3,(H2,23,24,25)
InChIKeyDXNFKGSOJQGZDC-UHFFFAOYSA-N
MW439.54 g/mol
LogP2.51
Rot. Bonds5

About 1-[4-[[4-amino-5-(4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one

1-[4-[[4-amino-5-(4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 162650864) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 1-[4-[[4-amino-5-(4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[[4-amino-5-(4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID162650864
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name1-[4-[[4-amino-5-(4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Cn2cc(-c3ccc(S(C)(=O)=O)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C22H25N5O3S/c1-3-19(28)26-10-8-15(9-11-26)12-27-13-18(20-21(23)24-14-25-22(20)27)16-4-6-17(7-5-16)31(2,29)30/h3-7,13-15H,1,8-12H2,2H3,(H2,23,24,25)
InChIKeyDXNFKGSOJQGZDC-UHFFFAOYSA-N
XLogP2.51
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-[[4-amino-5-(4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-amino-5-(4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[[4-amino-5-(4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one (CID 162650864) is 1-[4-[[4-amino-5-(4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[[4-amino-5-(4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[[4-amino-5-(4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Cn2cc(-c3ccc(S(C)(=O)=O)cc3)c3c(N)ncnc32)CC1.
What is the InChIKey of 1-[4-[[4-amino-5-(4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is DXNFKGSOJQGZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-3-19(28)26-10-8-15(9-11-26)12-27-13-18(20-21(23)24-14-25-22(20)27)16-4-6-17(7-5-16)31(2,29)30/h3-7,13-15H,1,8-12H2,2H3,(H2,23,24,25).
What are the key properties of 1-[4-[[4-amino-5-(4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[[4-amino-5-(4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 439.54 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-amino-5-(4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162650864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).