N-[3-[2-[4-(dimethoxyphosphorylmethyl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

C24H23N4O5PS — CID 56646772

IUPACN-[3-[2-[4-(dimethoxyphosphorylmethyl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(CP(=O)(OC)OC)cc3)nc3ccsc23)c1
InChIInChI=1S/C24H23N4O5PS/c1-4-21(29)25-18-6-5-7-19(14-18)33-23-22-20(12-13-35-22)27-24(28-23)26-17-10-8-16(9-11-17)15-34(30,31-2)32-3/h4-14H,1,15H2,2-3H3,(H,25,29)(H,26,27,28)
InChIKeyKLLINDCXWFZPSS-UHFFFAOYSA-N
MW510.51 g/mol
LogP6.34
Rot. Bonds10

About N-[3-[2-[4-(dimethoxyphosphorylmethyl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[3-[2-[4-(dimethoxyphosphorylmethyl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 56646772) has the molecular formula C24H23N4O5PS and a molecular weight of 510.51 g/mol. Its IUPAC name is N-[3-[2-[4-(dimethoxyphosphorylmethyl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[4-(dimethoxyphosphorylmethyl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID56646772
Molecular FormulaC24H23N4O5PS
Molecular Weight510.51 g/mol
Exact Mass510.11
IUPAC NameN-[3-[2-[4-(dimethoxyphosphorylmethyl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(CP(=O)(OC)OC)cc3)nc3ccsc23)c1
InChIInChI=1S/C24H23N4O5PS/c1-4-21(29)25-18-6-5-7-19(14-18)33-23-22-20(12-13-35-22)27-24(28-23)26-17-10-8-16(9-11-17)15-34(30,31-2)32-3/h4-14H,1,15H2,2-3H3,(H,25,29)(H,26,27,28)
InChIKeyKLLINDCXWFZPSS-UHFFFAOYSA-N
XLogP6.34
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.51
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 162676477
N-[3-[2-[(6-methylsulfanyl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;hydrate
CID 157227201
(E)-N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]but-2-enamide
CID 162654768
N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 56646144
N-[3-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 56645136
(E)-N-[3-[2-(3-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]but-2-enamide
CID 162675094
N-[3-[2-(methylamino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]acetamide
CID 46948470
N-[3-[2-(3-cyanoanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-methylbut-2-enamide
CID 162658973
N-[3-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]acetamide
CID 130337584
(E)-N-[3-[2-[(1-methylpyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hex-2-enamide
CID 162658010
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hydroxylamine
CID 155068136
4-(3-aminophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine;2-chloro-4-(3-nitrophenoxy)thieno[3,2-d]pyrimidine;2,4-dichlorothieno[3,2-d]pyrimidine;iron;4-(4-methylpiperazin-1-yl)aniline;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(3-nitrophenoxy)thieno[3,2-d]pyrimidin-2-amine;3-nitrophenol;prop-2-enoyl chloride
CID 158732399

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-(dimethoxyphosphorylmethyl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[4-(dimethoxyphosphorylmethyl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 56646772) is N-[3-[2-[4-(dimethoxyphosphorylmethyl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[4-(dimethoxyphosphorylmethyl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[4-(dimethoxyphosphorylmethyl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(CP(=O)(OC)OC)cc3)nc3ccsc23)c1.
What is the InChIKey of N-[3-[2-[4-(dimethoxyphosphorylmethyl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is KLLINDCXWFZPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N4O5PS/c1-4-21(29)25-18-6-5-7-19(14-18)33-23-22-20(12-13-35-22)27-24(28-23)26-17-10-8-16(9-11-17)15-34(30,31-2)32-3/h4-14H,1,15H2,2-3H3,(H,25,29)(H,26,27,28).
What are the key properties of N-[3-[2-[4-(dimethoxyphosphorylmethyl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[2-[4-(dimethoxyphosphorylmethyl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 510.51 g/mol, XLogP of 6.34, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-(dimethoxyphosphorylmethyl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 56646772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).