3-[5-[(4S)-2-amino-5-(6-methoxy-3-pyridinyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile

C23H20FN5O2S — CID 59388239

IUPAC3-[5-[(4S)-2-amino-5-(6-methoxy-3-pyridinyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile
SMILESCOc1ccc(C2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cc(F)cc(C#N)c3)cs2)cn1
InChIInChI=1S/C23H20FN5O2S/c1-23(18-9-16(12-32-18)15-6-13(10-25)7-17(24)8-15)20(21(30)29(2)22(26)28-23)14-4-5-19(31-3)27-11-14/h4-9,11-12,20H,1-3H3,(H2,26,28)/t20?,23-/m1/s1
InChIKeyPRQSHCKQYPVBGJ-GWQXNCQPSA-N
MW449.51 g/mol
LogP3.62
Rot. Bonds4

About 3-[5-[(4S)-2-amino-5-(6-methoxy-3-pyridinyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile

3-[5-[(4S)-2-amino-5-(6-methoxy-3-pyridinyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile (PubChem CID 59388239) has the molecular formula C23H20FN5O2S and a molecular weight of 449.51 g/mol. Its IUPAC name is 3-[5-[(4S)-2-amino-5-(6-methoxy-3-pyridinyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[5-[(4S)-2-amino-5-(6-methoxy-3-pyridinyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile
PubChem CID59388239
Molecular FormulaC23H20FN5O2S
Molecular Weight449.51 g/mol
Exact Mass449.13
IUPAC Name3-[5-[(4S)-2-amino-5-(6-methoxy-3-pyridinyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile
SMILESCOc1ccc(C2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cc(F)cc(C#N)c3)cs2)cn1
InChIInChI=1S/C23H20FN5O2S/c1-23(18-9-16(12-32-18)15-6-13(10-25)7-17(24)8-15)20(21(30)29(2)22(26)28-23)14-4-5-19(31-3)27-11-14/h4-9,11-12,20H,1-3H3,(H2,26,28)/t20?,23-/m1/s1
InChIKeyPRQSHCKQYPVBGJ-GWQXNCQPSA-N
XLogP3.62
TPSA104.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S)-2-amino-5-(6-methoxy-3-pyridinyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile?
The IUPAC name of 3-[5-[(4S)-2-amino-5-(6-methoxy-3-pyridinyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile (CID 59388239) is 3-[5-[(4S)-2-amino-5-(6-methoxy-3-pyridinyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[5-[(4S)-2-amino-5-(6-methoxy-3-pyridinyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[5-[(4S)-2-amino-5-(6-methoxy-3-pyridinyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile is COc1ccc(C2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cc(F)cc(C#N)c3)cs2)cn1.
What is the InChIKey of 3-[5-[(4S)-2-amino-5-(6-methoxy-3-pyridinyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile?
The InChIKey is PRQSHCKQYPVBGJ-GWQXNCQPSA-N. The full InChI is InChI=1S/C23H20FN5O2S/c1-23(18-9-16(12-32-18)15-6-13(10-25)7-17(24)8-15)20(21(30)29(2)22(26)28-23)14-4-5-19(31-3)27-11-14/h4-9,11-12,20H,1-3H3,(H2,26,28)/t20?,23-/m1/s1.
What are the key properties of 3-[5-[(4S)-2-amino-5-(6-methoxy-3-pyridinyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile?
3-[5-[(4S)-2-amino-5-(6-methoxy-3-pyridinyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile has a molecular weight of 449.51 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4S)-2-amino-5-(6-methoxy-3-pyridinyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 59388239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).