4-[5-(3-chloro-2-fluorophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]-2-fluorobenzonitrile

C27H22ClF2N7O2 — CID 86767012

IUPAC4-[5-(3-chloro-2-fluorophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]-2-fluorobenzonitrile
SMILESCNc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(C#N)c(F)c2)N(c2cccc(Cl)c2F)C3=O)c(OC)n1
InChIInChI=1S/C27H22ClF2N7O2/c1-13(2)36-23-21(34-24(36)16-12-33-27(32-3)35-25(16)39-4)26(38)37(19-7-5-6-17(28)20(19)30)22(23)14-8-9-15(11-31)18(29)10-14/h5-10,12-13,22H,1-4H3,(H,32,33,35)
InChIKeyGWIMAUJVFQGLFF-UHFFFAOYSA-N
MW549.97 g/mol
LogP5.52
Rot. Bonds6

About 4-[5-(3-chloro-2-fluorophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]-2-fluorobenzonitrile

4-[5-(3-chloro-2-fluorophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]-2-fluorobenzonitrile (PubChem CID 86767012) has the molecular formula C27H22ClF2N7O2 and a molecular weight of 549.97 g/mol. Its IUPAC name is 4-[5-(3-chloro-2-fluorophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-(3-chloro-2-fluorophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]-2-fluorobenzonitrile
PubChem CID86767012
Molecular FormulaC27H22ClF2N7O2
Molecular Weight549.97 g/mol
Exact Mass549.15
IUPAC Name4-[5-(3-chloro-2-fluorophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]-2-fluorobenzonitrile
SMILESCNc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(C#N)c(F)c2)N(c2cccc(Cl)c2F)C3=O)c(OC)n1
InChIInChI=1S/C27H22ClF2N7O2/c1-13(2)36-23-21(34-24(36)16-12-33-27(32-3)35-25(16)39-4)26(38)37(19-7-5-6-17(28)20(19)30)22(23)14-8-9-15(11-31)18(29)10-14/h5-10,12-13,22H,1-4H3,(H,32,33,35)
InChIKeyGWIMAUJVFQGLFF-UHFFFAOYSA-N
XLogP5.52
TPSA108.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.97
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[5-(3-chloro-2-fluorophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]-2-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-chloro-2-fluorophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-(3-chloro-2-fluorophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]-2-fluorobenzonitrile (CID 86767012) is 4-[5-(3-chloro-2-fluorophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-(3-chloro-2-fluorophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-(3-chloro-2-fluorophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]-2-fluorobenzonitrile is CNc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(C#N)c(F)c2)N(c2cccc(Cl)c2F)C3=O)c(OC)n1.
What is the InChIKey of 4-[5-(3-chloro-2-fluorophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]-2-fluorobenzonitrile?
The InChIKey is GWIMAUJVFQGLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF2N7O2/c1-13(2)36-23-21(34-24(36)16-12-33-27(32-3)35-25(16)39-4)26(38)37(19-7-5-6-17(28)20(19)30)22(23)14-8-9-15(11-31)18(29)10-14/h5-10,12-13,22H,1-4H3,(H,32,33,35).
What are the key properties of 4-[5-(3-chloro-2-fluorophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]-2-fluorobenzonitrile?
4-[5-(3-chloro-2-fluorophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]-2-fluorobenzonitrile has a molecular weight of 549.97 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-chloro-2-fluorophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 86767012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).