4-[2-amino-6-[2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]morpholin-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile

C25H22FN7O2 — CID 66990943

IUPAC4-[2-amino-6-[2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]morpholin-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCOc1cccc(-c2cnc(C3CN(c4cc(-c5ccc(C#N)c(F)c5)nc(N)n4)CCO3)[nH]2)c1
InChIInChI=1S/C25H22FN7O2/c1-34-18-4-2-3-15(9-18)21-13-29-24(30-21)22-14-33(7-8-35-22)23-11-20(31-25(28)32-23)16-5-6-17(12-27)19(26)10-16/h2-6,9-11,13,22H,7-8,14H2,1H3,(H,29,30)(H2,28,31,32)
InChIKeySVQCXGOWXDFTHG-UHFFFAOYSA-N
MW471.50 g/mol
LogP3.71
Rot. Bonds5

About 4-[2-amino-6-[2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]morpholin-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile

4-[2-amino-6-[2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]morpholin-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile (PubChem CID 66990943) has the molecular formula C25H22FN7O2 and a molecular weight of 471.50 g/mol. Its IUPAC name is 4-[2-amino-6-[2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]morpholin-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-amino-6-[2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]morpholin-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile
PubChem CID66990943
Molecular FormulaC25H22FN7O2
Molecular Weight471.50 g/mol
Exact Mass471.18
IUPAC Name4-[2-amino-6-[2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]morpholin-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCOc1cccc(-c2cnc(C3CN(c4cc(-c5ccc(C#N)c(F)c5)nc(N)n4)CCO3)[nH]2)c1
InChIInChI=1S/C25H22FN7O2/c1-34-18-4-2-3-15(9-18)21-13-29-24(30-21)22-14-33(7-8-35-22)23-11-20(31-25(28)32-23)16-5-6-17(12-27)19(26)10-16/h2-6,9-11,13,22H,7-8,14H2,1H3,(H,29,30)(H2,28,31,32)
InChIKeySVQCXGOWXDFTHG-UHFFFAOYSA-N
XLogP3.71
TPSA125.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-6-[2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]morpholin-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-amino-6-[2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]morpholin-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile (CID 66990943) is 4-[2-amino-6-[2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]morpholin-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-amino-6-[2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]morpholin-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-amino-6-[2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]morpholin-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile is COc1cccc(-c2cnc(C3CN(c4cc(-c5ccc(C#N)c(F)c5)nc(N)n4)CCO3)[nH]2)c1.
What is the InChIKey of 4-[2-amino-6-[2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]morpholin-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile?
The InChIKey is SVQCXGOWXDFTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN7O2/c1-34-18-4-2-3-15(9-18)21-13-29-24(30-21)22-14-33(7-8-35-22)23-11-20(31-25(28)32-23)16-5-6-17(12-27)19(26)10-16/h2-6,9-11,13,22H,7-8,14H2,1H3,(H,29,30)(H2,28,31,32).
What are the key properties of 4-[2-amino-6-[2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]morpholin-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile?
4-[2-amino-6-[2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]morpholin-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile has a molecular weight of 471.50 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-6-[2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]morpholin-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 66990943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).