4-amino-6-[2-[6-fluoro-4-(3-fluorophenyl)cinnolin-3-yl]ethylamino]pyrimidine-5-carbonitrile

C21H15F2N7 — CID 67511069

IUPAC4-amino-6-[2-[6-fluoro-4-(3-fluorophenyl)cinnolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)ncnc1NCCc1nnc2ccc(F)cc2c1-c1cccc(F)c1
InChIInChI=1S/C21H15F2N7/c22-13-3-1-2-12(8-13)19-15-9-14(23)4-5-17(15)29-30-18(19)6-7-26-21-16(10-24)20(25)27-11-28-21/h1-5,8-9,11H,6-7H2,(H3,25,26,27,28)
InChIKeyBEMZEDYEOBLBHC-UHFFFAOYSA-N
MW403.40 g/mol
LogP3.47
Rot. Bonds5

About 4-amino-6-[2-[6-fluoro-4-(3-fluorophenyl)cinnolin-3-yl]ethylamino]pyrimidine-5-carbonitrile

4-amino-6-[2-[6-fluoro-4-(3-fluorophenyl)cinnolin-3-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 67511069) has the molecular formula C21H15F2N7 and a molecular weight of 403.40 g/mol. Its IUPAC name is 4-amino-6-[2-[6-fluoro-4-(3-fluorophenyl)cinnolin-3-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[2-[6-fluoro-4-(3-fluorophenyl)cinnolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID67511069
Molecular FormulaC21H15F2N7
Molecular Weight403.40 g/mol
Exact Mass403.14
IUPAC Name4-amino-6-[2-[6-fluoro-4-(3-fluorophenyl)cinnolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)ncnc1NCCc1nnc2ccc(F)cc2c1-c1cccc(F)c1
InChIInChI=1S/C21H15F2N7/c22-13-3-1-2-12(8-13)19-15-9-14(23)4-5-17(15)29-30-18(19)6-7-26-21-16(10-24)20(25)27-11-28-21/h1-5,8-9,11H,6-7H2,(H3,25,26,27,28)
InChIKeyBEMZEDYEOBLBHC-UHFFFAOYSA-N
XLogP3.47
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[2-[6-fluoro-4-(3-fluorophenyl)cinnolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[2-[6-fluoro-4-(3-fluorophenyl)cinnolin-3-yl]ethylamino]pyrimidine-5-carbonitrile (CID 67511069) is 4-amino-6-[2-[6-fluoro-4-(3-fluorophenyl)cinnolin-3-yl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[2-[6-fluoro-4-(3-fluorophenyl)cinnolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[2-[6-fluoro-4-(3-fluorophenyl)cinnolin-3-yl]ethylamino]pyrimidine-5-carbonitrile is N#Cc1c(N)ncnc1NCCc1nnc2ccc(F)cc2c1-c1cccc(F)c1.
What is the InChIKey of 4-amino-6-[2-[6-fluoro-4-(3-fluorophenyl)cinnolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is BEMZEDYEOBLBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N7/c22-13-3-1-2-12(8-13)19-15-9-14(23)4-5-17(15)29-30-18(19)6-7-26-21-16(10-24)20(25)27-11-28-21/h1-5,8-9,11H,6-7H2,(H3,25,26,27,28).
What are the key properties of 4-amino-6-[2-[6-fluoro-4-(3-fluorophenyl)cinnolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
4-amino-6-[2-[6-fluoro-4-(3-fluorophenyl)cinnolin-3-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 403.40 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[2-[6-fluoro-4-(3-fluorophenyl)cinnolin-3-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 67511069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).