(E)-N-[3-[2-[(1-methylpyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hex-2-enamide

C22H22N6O2S — CID 162658010

IUPAC(E)-N-[3-[2-[(1-methylpyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hex-2-enamide
SMILESCCC/C=C/C(=O)Nc1cccc(Oc2nc(Nc3ccn(C)n3)nc3ccsc23)c1
InChIInChI=1S/C22H22N6O2S/c1-3-4-5-9-19(29)23-15-7-6-8-16(14-15)30-21-20-17(11-13-31-20)24-22(26-21)25-18-10-12-28(2)27-18/h5-14H,3-4H2,1-2H3,(H,23,29)(H,24,25,26,27)/b9-5+
InChIKeyZXOSFXMDBVHACY-WEVVVXLNSA-N
MW434.53 g/mol
LogP5.26
Rot. Bonds8

About (E)-N-[3-[2-[(1-methylpyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hex-2-enamide

(E)-N-[3-[2-[(1-methylpyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hex-2-enamide (PubChem CID 162658010) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is (E)-N-[3-[2-[(1-methylpyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hex-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[2-[(1-methylpyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hex-2-enamide
PubChem CID162658010
Molecular FormulaC22H22N6O2S
Molecular Weight434.53 g/mol
Exact Mass434.15
IUPAC Name(E)-N-[3-[2-[(1-methylpyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hex-2-enamide
SMILESCCC/C=C/C(=O)Nc1cccc(Oc2nc(Nc3ccn(C)n3)nc3ccsc23)c1
InChIInChI=1S/C22H22N6O2S/c1-3-4-5-9-19(29)23-15-7-6-8-16(14-15)30-21-20-17(11-13-31-20)24-22(26-21)25-18-10-12-28(2)27-18/h5-14H,3-4H2,1-2H3,(H,23,29)(H,24,25,26,27)/b9-5+
InChIKeyZXOSFXMDBVHACY-WEVVVXLNSA-N
XLogP5.26
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.53
LogP ≤ 55.26
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[2-[(1-methylpyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hex-2-enamide?
The IUPAC name of (E)-N-[3-[2-[(1-methylpyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hex-2-enamide (CID 162658010) is (E)-N-[3-[2-[(1-methylpyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hex-2-enamide.
What is the SMILES notation for (E)-N-[3-[2-[(1-methylpyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hex-2-enamide?
The canonical SMILES for (E)-N-[3-[2-[(1-methylpyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hex-2-enamide is CCC/C=C/C(=O)Nc1cccc(Oc2nc(Nc3ccn(C)n3)nc3ccsc23)c1.
What is the InChIKey of (E)-N-[3-[2-[(1-methylpyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hex-2-enamide?
The InChIKey is ZXOSFXMDBVHACY-WEVVVXLNSA-N. The full InChI is InChI=1S/C22H22N6O2S/c1-3-4-5-9-19(29)23-15-7-6-8-16(14-15)30-21-20-17(11-13-31-20)24-22(26-21)25-18-10-12-28(2)27-18/h5-14H,3-4H2,1-2H3,(H,23,29)(H,24,25,26,27)/b9-5+.
What are the key properties of (E)-N-[3-[2-[(1-methylpyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hex-2-enamide?
(E)-N-[3-[2-[(1-methylpyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hex-2-enamide has a molecular weight of 434.53 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[2-[(1-methylpyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hex-2-enamide is sourced from PubChem (CID 162658010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).