N-[3-[[2-[[6-(dimethylamino)-3-pyridinyl]amino]-5-methylsulfinylpyrimidin-4-yl]amino]phenyl]prop-2-enamide

C21H23N7O2S — CID 73438272

IUPACN-[3-[[2-[[6-(dimethylamino)-3-pyridinyl]amino]-5-methylsulfinylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N(C)C)nc3)ncc2S(C)=O)c1
InChIInChI=1S/C21H23N7O2S/c1-5-19(29)24-14-7-6-8-15(11-14)25-20-17(31(4)30)13-23-21(27-20)26-16-9-10-18(22-12-16)28(2)3/h5-13H,1H2,2-4H3,(H,24,29)(H2,23,25,26,27)
InChIKeyLSBWKIDQXFRQCA-UHFFFAOYSA-N
MW437.53 g/mol
LogP3.29
Rot. Bonds8

About N-[3-[[2-[[6-(dimethylamino)-3-pyridinyl]amino]-5-methylsulfinylpyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[[6-(dimethylamino)-3-pyridinyl]amino]-5-methylsulfinylpyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 73438272) has the molecular formula C21H23N7O2S and a molecular weight of 437.53 g/mol. Its IUPAC name is N-[3-[[2-[[6-(dimethylamino)-3-pyridinyl]amino]-5-methylsulfinylpyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[[6-(dimethylamino)-3-pyridinyl]amino]-5-methylsulfinylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID73438272
Molecular FormulaC21H23N7O2S
Molecular Weight437.53 g/mol
Exact Mass437.16
IUPAC NameN-[3-[[2-[[6-(dimethylamino)-3-pyridinyl]amino]-5-methylsulfinylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N(C)C)nc3)ncc2S(C)=O)c1
InChIInChI=1S/C21H23N7O2S/c1-5-19(29)24-14-7-6-8-15(11-14)25-20-17(31(4)30)13-23-21(27-20)26-16-9-10-18(22-12-16)28(2)3/h5-13H,1H2,2-4H3,(H,24,29)(H2,23,25,26,27)
InChIKeyLSBWKIDQXFRQCA-UHFFFAOYSA-N
XLogP3.29
TPSA112.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-[[2-[[6-(dimethylamino)-3-pyridinyl]amino]-5-methylsulfinylpyrimidin-4-yl]amino]phenyl]prop-2-enamide 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 N-[3-[[2-[[6-(dimethylamino)-3-pyridinyl]amino]-5-methylsulfinylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[[6-(dimethylamino)-3-pyridinyl]amino]-5-methylsulfinylpyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 73438272) is N-[3-[[2-[[6-(dimethylamino)-3-pyridinyl]amino]-5-methylsulfinylpyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[[6-(dimethylamino)-3-pyridinyl]amino]-5-methylsulfinylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[[6-(dimethylamino)-3-pyridinyl]amino]-5-methylsulfinylpyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N(C)C)nc3)ncc2S(C)=O)c1.
What is the InChIKey of N-[3-[[2-[[6-(dimethylamino)-3-pyridinyl]amino]-5-methylsulfinylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is LSBWKIDQXFRQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2S/c1-5-19(29)24-14-7-6-8-15(11-14)25-20-17(31(4)30)13-23-21(27-20)26-16-9-10-18(22-12-16)28(2)3/h5-13H,1H2,2-4H3,(H,24,29)(H2,23,25,26,27).
What are the key properties of N-[3-[[2-[[6-(dimethylamino)-3-pyridinyl]amino]-5-methylsulfinylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-[[6-(dimethylamino)-3-pyridinyl]amino]-5-methylsulfinylpyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 437.53 g/mol, XLogP of 3.29, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[[6-(dimethylamino)-3-pyridinyl]amino]-5-methylsulfinylpyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 73438272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).