N-[4-[[2-(3-fluoro-4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide

C22H24FN5O2S — CID 122483203

IUPACN-[4-[[2-(3-fluoro-4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide
SMILESC=CC(=O)NC1CCC(Nc2nc(Nc3ccc(OC)c(F)c3)nc3ccsc23)CC1
InChIInChI=1S/C22H24FN5O2S/c1-3-19(29)24-13-4-6-14(7-5-13)25-21-20-17(10-11-31-20)27-22(28-21)26-15-8-9-18(30-2)16(23)12-15/h3,8-14H,1,4-7H2,2H3,(H,24,29)(H2,25,26,27,28)
InChIKeyTXDPKFJCJJXSHD-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.61
Rot. Bonds7

About N-[4-[[2-(3-fluoro-4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide

N-[4-[[2-(3-fluoro-4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide (PubChem CID 122483203) has the molecular formula C22H24FN5O2S and a molecular weight of 441.53 g/mol. Its IUPAC name is N-[4-[[2-(3-fluoro-4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[[2-(3-fluoro-4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide
PubChem CID122483203
Molecular FormulaC22H24FN5O2S
Molecular Weight441.53 g/mol
Exact Mass441.16
IUPAC NameN-[4-[[2-(3-fluoro-4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide
SMILESC=CC(=O)NC1CCC(Nc2nc(Nc3ccc(OC)c(F)c3)nc3ccsc23)CC1
InChIInChI=1S/C22H24FN5O2S/c1-3-19(29)24-13-4-6-14(7-5-13)25-21-20-17(10-11-31-20)27-22(28-21)26-15-8-9-18(30-2)16(23)12-15/h3,8-14H,1,4-7H2,2H3,(H,24,29)(H2,25,26,27,28)
InChIKeyTXDPKFJCJJXSHD-UHFFFAOYSA-N
XLogP4.61
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-[[2-(3-fluoro-4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]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

Related Compounds

N-[1-[4-[[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]acetamide
CID 25015931
1-[4-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one
CID 146706689
1-[4-[[2-[3-methyl-4-[(1-methylpiperidin-4-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one
CID 157426035
1-[4-[[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 122470516
N-[3-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]thieno[3,2-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide
CID 130337656
3-[[2-[3-fluoro-4-[(1-methylpyrrolidin-2-yl)methoxy]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 66662800
4-[[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 156905925
1-[(3R)-3-[[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 122470523
4-[[4-(cycloheptylamino)-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide
CID 11431395
1-[4-[[2-[4-(4-acetylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one;1-[4-[[2-[4-(cyclohexylmethyl)-3-fluoroanilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one;1-[4-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one;1-[4-[[2-[3-fluoro-4-(oxan-4-ylmethyl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one;1-[4-[[2-[4-(4-hydroxypiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one;1-[4-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one;1-[4-[[2-[4-(4-methoxypiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one;1-[4-[[2-[3-methyl-4-[(1-methylpiperidin-4-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one;1-[4-[[2-[4-[(1-methylpiperidin-4-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one
CID 157426031
1-[(3R)-3-[[2-[(1-propan-2-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 122470531
N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 162676477

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(3-fluoro-4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide?
The IUPAC name of N-[4-[[2-(3-fluoro-4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide (CID 122483203) is N-[4-[[2-(3-fluoro-4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide.
What is the SMILES notation for N-[4-[[2-(3-fluoro-4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide?
The canonical SMILES for N-[4-[[2-(3-fluoro-4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide is C=CC(=O)NC1CCC(Nc2nc(Nc3ccc(OC)c(F)c3)nc3ccsc23)CC1.
What is the InChIKey of N-[4-[[2-(3-fluoro-4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide?
The InChIKey is TXDPKFJCJJXSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2S/c1-3-19(29)24-13-4-6-14(7-5-13)25-21-20-17(10-11-31-20)27-22(28-21)26-15-8-9-18(30-2)16(23)12-15/h3,8-14H,1,4-7H2,2H3,(H,24,29)(H2,25,26,27,28).
What are the key properties of N-[4-[[2-(3-fluoro-4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide?
N-[4-[[2-(3-fluoro-4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide has a molecular weight of 441.53 g/mol, XLogP of 4.61, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(3-fluoro-4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 122483203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).