N-[3-[2-[(6-methylsulfanyl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;hydrate

C21H19N5O3S2 — CID 157227201

IUPACN-[3-[2-[(6-methylsulfanyl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;hydrate
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(SC)nc3)nc3ccsc23)c1.O
InChIInChI=1S/C21H17N5O2S2.H2O/c1-3-17(27)23-13-5-4-6-15(11-13)28-20-19-16(9-10-30-19)25-21(26-20)24-14-7-8-18(29-2)22-12-14;/h3-12H,1H2,2H3,(H,23,27)(H,24,25,26);1H2
InChIKeyUOBFEIIVOCXYIX-UHFFFAOYSA-N
MW453.55 g/mol
LogP4.64
Rot. Bonds7

About N-[3-[2-[(6-methylsulfanyl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;hydrate

N-[3-[2-[(6-methylsulfanyl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;hydrate (PubChem CID 157227201) has the molecular formula C21H19N5O3S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is N-[3-[2-[(6-methylsulfanyl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;hydrate.

Molecular Properties

Compound NameN-[3-[2-[(6-methylsulfanyl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;hydrate
PubChem CID157227201
Molecular FormulaC21H19N5O3S2
Molecular Weight453.55 g/mol
Exact Mass453.09
IUPAC NameN-[3-[2-[(6-methylsulfanyl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;hydrate
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(SC)nc3)nc3ccsc23)c1.O
InChIInChI=1S/C21H17N5O2S2.H2O/c1-3-17(27)23-13-5-4-6-15(11-13)28-20-19-16(9-10-30-19)25-21(26-20)24-14-7-8-18(29-2)22-12-14;/h3-12H,1H2,2H3,(H,23,27)(H,24,25,26);1H2
InChIKeyUOBFEIIVOCXYIX-UHFFFAOYSA-N
XLogP4.64
TPSA120.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-(2,3-dihydro-1,4-benzodioxin-6-ylamino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 56646144
N-[3-[2-[4-(dimethoxyphosphorylmethyl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 56646772
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-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]but-2-enamide
CID 162654768
(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
N-[3-[5-methoxy-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 59174589
(E)-N-[3-[2-[(1-methylpyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hex-2-enamide
CID 162658010
N-[3-[5-methyl-2-(pyridin-2-ylamino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 59504956

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(6-methylsulfanyl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;hydrate?
The IUPAC name of N-[3-[2-[(6-methylsulfanyl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;hydrate (CID 157227201) is N-[3-[2-[(6-methylsulfanyl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;hydrate.
What is the SMILES notation for N-[3-[2-[(6-methylsulfanyl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;hydrate?
The canonical SMILES for N-[3-[2-[(6-methylsulfanyl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;hydrate is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(SC)nc3)nc3ccsc23)c1.O.
What is the InChIKey of N-[3-[2-[(6-methylsulfanyl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;hydrate?
The InChIKey is UOBFEIIVOCXYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2S2.H2O/c1-3-17(27)23-13-5-4-6-15(11-13)28-20-19-16(9-10-30-19)25-21(26-20)24-14-7-8-18(29-2)22-12-14;/h3-12H,1H2,2H3,(H,23,27)(H,24,25,26);1H2.
What are the key properties of N-[3-[2-[(6-methylsulfanyl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;hydrate?
N-[3-[2-[(6-methylsulfanyl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;hydrate has a molecular weight of 453.55 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(6-methylsulfanyl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;hydrate is sourced from PubChem (CID 157227201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).