(Z)-3-amino-N'-[2-[1-(4-fluorophenyl)-1-hydroxyethyl]thieno[3,2-d]pyrimidin-4-yl]but-2-enimidamide

C18H18FN5OS — CID 66634923

IUPAC(Z)-3-amino-N'-[2-[1-(4-fluorophenyl)-1-hydroxyethyl]thieno[3,2-d]pyrimidin-4-yl]but-2-enimidamide
SMILESC/C(N)=C/C(N)=N/c1nc(C(C)(O)c2ccc(F)cc2)nc2ccsc12
InChIInChI=1S/C18H18FN5OS/c1-10(20)9-14(21)23-16-15-13(7-8-26-15)22-17(24-16)18(2,25)11-3-5-12(19)6-4-11/h3-9,25H,20H2,1-2H3,(H2,21,22,23,24)/b10-9-
InChIKeyLUNKVQKXVXWUCO-KTKRTIGZSA-N
MW371.44 g/mol
LogP2.94
Rot. Bonds4

About (Z)-3-amino-N'-[2-[1-(4-fluorophenyl)-1-hydroxyethyl]thieno[3,2-d]pyrimidin-4-yl]but-2-enimidamide

(Z)-3-amino-N'-[2-[1-(4-fluorophenyl)-1-hydroxyethyl]thieno[3,2-d]pyrimidin-4-yl]but-2-enimidamide (PubChem CID 66634923) has the molecular formula C18H18FN5OS and a molecular weight of 371.44 g/mol. Its IUPAC name is (Z)-3-amino-N'-[2-[1-(4-fluorophenyl)-1-hydroxyethyl]thieno[3,2-d]pyrimidin-4-yl]but-2-enimidamide.

Molecular Properties

Compound Name(Z)-3-amino-N'-[2-[1-(4-fluorophenyl)-1-hydroxyethyl]thieno[3,2-d]pyrimidin-4-yl]but-2-enimidamide
PubChem CID66634923
Molecular FormulaC18H18FN5OS
Molecular Weight371.44 g/mol
Exact Mass371.12
IUPAC Name(Z)-3-amino-N'-[2-[1-(4-fluorophenyl)-1-hydroxyethyl]thieno[3,2-d]pyrimidin-4-yl]but-2-enimidamide
SMILESC/C(N)=C/C(N)=N/c1nc(C(C)(O)c2ccc(F)cc2)nc2ccsc12
InChIInChI=1S/C18H18FN5OS/c1-10(20)9-14(21)23-16-15-13(7-8-26-15)22-17(24-16)18(2,25)11-3-5-12(19)6-4-11/h3-9,25H,20H2,1-2H3,(H2,21,22,23,24)/b10-9-
InChIKeyLUNKVQKXVXWUCO-KTKRTIGZSA-N
XLogP2.94
TPSA110.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-N'-[2-[1-(4-fluorophenyl)-1-hydroxyethyl]thieno[3,2-d]pyrimidin-4-yl]but-2-enimidamide?
The IUPAC name of (Z)-3-amino-N'-[2-[1-(4-fluorophenyl)-1-hydroxyethyl]thieno[3,2-d]pyrimidin-4-yl]but-2-enimidamide (CID 66634923) is (Z)-3-amino-N'-[2-[1-(4-fluorophenyl)-1-hydroxyethyl]thieno[3,2-d]pyrimidin-4-yl]but-2-enimidamide.
What is the SMILES notation for (Z)-3-amino-N'-[2-[1-(4-fluorophenyl)-1-hydroxyethyl]thieno[3,2-d]pyrimidin-4-yl]but-2-enimidamide?
The canonical SMILES for (Z)-3-amino-N'-[2-[1-(4-fluorophenyl)-1-hydroxyethyl]thieno[3,2-d]pyrimidin-4-yl]but-2-enimidamide is C/C(N)=C/C(N)=N/c1nc(C(C)(O)c2ccc(F)cc2)nc2ccsc12.
What is the InChIKey of (Z)-3-amino-N'-[2-[1-(4-fluorophenyl)-1-hydroxyethyl]thieno[3,2-d]pyrimidin-4-yl]but-2-enimidamide?
The InChIKey is LUNKVQKXVXWUCO-KTKRTIGZSA-N. The full InChI is InChI=1S/C18H18FN5OS/c1-10(20)9-14(21)23-16-15-13(7-8-26-15)22-17(24-16)18(2,25)11-3-5-12(19)6-4-11/h3-9,25H,20H2,1-2H3,(H2,21,22,23,24)/b10-9-.
What are the key properties of (Z)-3-amino-N'-[2-[1-(4-fluorophenyl)-1-hydroxyethyl]thieno[3,2-d]pyrimidin-4-yl]but-2-enimidamide?
(Z)-3-amino-N'-[2-[1-(4-fluorophenyl)-1-hydroxyethyl]thieno[3,2-d]pyrimidin-4-yl]but-2-enimidamide has a molecular weight of 371.44 g/mol, XLogP of 2.94, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-N'-[2-[1-(4-fluorophenyl)-1-hydroxyethyl]thieno[3,2-d]pyrimidin-4-yl]but-2-enimidamide is sourced from PubChem (CID 66634923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).