4-amino-6-[2-[8-chloro-4-(3-fluorophenyl)quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile

C22H16ClFN6 — CID 67511387

IUPAC4-amino-6-[2-[8-chloro-4-(3-fluorophenyl)quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)ncnc1NCCc1cnc2c(Cl)cccc2c1-c1cccc(F)c1
InChIInChI=1S/C22H16ClFN6/c23-18-6-2-5-16-19(13-3-1-4-15(24)9-13)14(11-28-20(16)18)7-8-27-22-17(10-25)21(26)29-12-30-22/h1-6,9,11-12H,7-8H2,(H3,26,27,29,30)
InChIKeyMDGWRQHCMQRQLI-UHFFFAOYSA-N
MW418.86 g/mol
LogP4.59
Rot. Bonds5

About 4-amino-6-[2-[8-chloro-4-(3-fluorophenyl)quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile

4-amino-6-[2-[8-chloro-4-(3-fluorophenyl)quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 67511387) has the molecular formula C22H16ClFN6 and a molecular weight of 418.86 g/mol. Its IUPAC name is 4-amino-6-[2-[8-chloro-4-(3-fluorophenyl)quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[2-[8-chloro-4-(3-fluorophenyl)quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID67511387
Molecular FormulaC22H16ClFN6
Molecular Weight418.86 g/mol
Exact Mass418.11
IUPAC Name4-amino-6-[2-[8-chloro-4-(3-fluorophenyl)quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)ncnc1NCCc1cnc2c(Cl)cccc2c1-c1cccc(F)c1
InChIInChI=1S/C22H16ClFN6/c23-18-6-2-5-16-19(13-3-1-4-15(24)9-13)14(11-28-20(16)18)7-8-27-22-17(10-25)21(26)29-12-30-22/h1-6,9,11-12H,7-8H2,(H3,26,27,29,30)
InChIKeyMDGWRQHCMQRQLI-UHFFFAOYSA-N
XLogP4.59
TPSA100.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[2-[8-chloro-4-(3-fluorophenyl)quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[2-[8-chloro-4-(3-fluorophenyl)quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile (CID 67511387) is 4-amino-6-[2-[8-chloro-4-(3-fluorophenyl)quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[2-[8-chloro-4-(3-fluorophenyl)quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[2-[8-chloro-4-(3-fluorophenyl)quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile is N#Cc1c(N)ncnc1NCCc1cnc2c(Cl)cccc2c1-c1cccc(F)c1.
What is the InChIKey of 4-amino-6-[2-[8-chloro-4-(3-fluorophenyl)quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is MDGWRQHCMQRQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN6/c23-18-6-2-5-16-19(13-3-1-4-15(24)9-13)14(11-28-20(16)18)7-8-27-22-17(10-25)21(26)29-12-30-22/h1-6,9,11-12H,7-8H2,(H3,26,27,29,30).
What are the key properties of 4-amino-6-[2-[8-chloro-4-(3-fluorophenyl)quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
4-amino-6-[2-[8-chloro-4-(3-fluorophenyl)quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 418.86 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[2-[8-chloro-4-(3-fluorophenyl)quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 67511387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).