4-[4-amino-7-[[2-(2-fluorophenyl)-3H-pyrrol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzonitrile

C24H16F2N6 — CID 147215123

IUPAC4-[4-amino-7-[[2-(2-fluorophenyl)-3H-pyrrol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cn(CC3=CN=C(c4ccccc4F)C3)c3ncnc(N)c23)cc1F
InChIInChI=1S/C24H16F2N6/c25-19-4-2-1-3-17(19)21-7-14(10-29-21)11-32-12-18(22-23(28)30-13-31-24(22)32)15-5-6-16(9-27)20(26)8-15/h1-6,8,10,12-13H,7,11H2,(H2,28,30,31)
InChIKeyCFYSBMLTHAERPZ-UHFFFAOYSA-N
MW426.43 g/mol
LogP4.61
Rot. Bonds4

About 4-[4-amino-7-[[2-(2-fluorophenyl)-3H-pyrrol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzonitrile

4-[4-amino-7-[[2-(2-fluorophenyl)-3H-pyrrol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzonitrile (PubChem CID 147215123) has the molecular formula C24H16F2N6 and a molecular weight of 426.43 g/mol. Its IUPAC name is 4-[4-amino-7-[[2-(2-fluorophenyl)-3H-pyrrol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-amino-7-[[2-(2-fluorophenyl)-3H-pyrrol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzonitrile
PubChem CID147215123
Molecular FormulaC24H16F2N6
Molecular Weight426.43 g/mol
Exact Mass426.14
IUPAC Name4-[4-amino-7-[[2-(2-fluorophenyl)-3H-pyrrol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cn(CC3=CN=C(c4ccccc4F)C3)c3ncnc(N)c23)cc1F
InChIInChI=1S/C24H16F2N6/c25-19-4-2-1-3-17(19)21-7-14(10-29-21)11-32-12-18(22-23(28)30-13-31-24(22)32)15-5-6-16(9-27)20(26)8-15/h1-6,8,10,12-13H,7,11H2,(H2,28,30,31)
InChIKeyCFYSBMLTHAERPZ-UHFFFAOYSA-N
XLogP4.61
TPSA92.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-7-[[2-(2-fluorophenyl)-3H-pyrrol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[4-amino-7-[[2-(2-fluorophenyl)-3H-pyrrol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzonitrile (CID 147215123) is 4-[4-amino-7-[[2-(2-fluorophenyl)-3H-pyrrol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[4-amino-7-[[2-(2-fluorophenyl)-3H-pyrrol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[4-amino-7-[[2-(2-fluorophenyl)-3H-pyrrol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzonitrile is N#Cc1ccc(-c2cn(CC3=CN=C(c4ccccc4F)C3)c3ncnc(N)c23)cc1F.
What is the InChIKey of 4-[4-amino-7-[[2-(2-fluorophenyl)-3H-pyrrol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzonitrile?
The InChIKey is CFYSBMLTHAERPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F2N6/c25-19-4-2-1-3-17(19)21-7-14(10-29-21)11-32-12-18(22-23(28)30-13-31-24(22)32)15-5-6-16(9-27)20(26)8-15/h1-6,8,10,12-13H,7,11H2,(H2,28,30,31).
What are the key properties of 4-[4-amino-7-[[2-(2-fluorophenyl)-3H-pyrrol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzonitrile?
4-[4-amino-7-[[2-(2-fluorophenyl)-3H-pyrrol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzonitrile has a molecular weight of 426.43 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-7-[[2-(2-fluorophenyl)-3H-pyrrol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 147215123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).