4-amino-6-[1-[6-fluoro-3-methoxy-4-(piperazine-1-carbonyl)quinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile

C22H23FN8O2 — CID 56592432

IUPAC4-amino-6-[1-[6-fluoro-3-methoxy-4-(piperazine-1-carbonyl)quinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCOc1c(C(C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc2c1C(=O)N1CCNCC1
InChIInChI=1S/C22H23FN8O2/c1-12(29-21-15(10-24)20(25)27-11-28-21)18-19(33-2)17(22(32)31-7-5-26-6-8-31)14-9-13(23)3-4-16(14)30-18/h3-4,9,11-12,26H,5-8H2,1-2H3,(H3,25,27,28,29)
InChIKeyUWDYNMLBFKTCHC-UHFFFAOYSA-N
MW450.48 g/mol
LogP1.84
Rot. Bonds5

About 4-amino-6-[1-[6-fluoro-3-methoxy-4-(piperazine-1-carbonyl)quinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile

4-amino-6-[1-[6-fluoro-3-methoxy-4-(piperazine-1-carbonyl)quinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 56592432) has the molecular formula C22H23FN8O2 and a molecular weight of 450.48 g/mol. Its IUPAC name is 4-amino-6-[1-[6-fluoro-3-methoxy-4-(piperazine-1-carbonyl)quinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[1-[6-fluoro-3-methoxy-4-(piperazine-1-carbonyl)quinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID56592432
Molecular FormulaC22H23FN8O2
Molecular Weight450.48 g/mol
Exact Mass450.19
IUPAC Name4-amino-6-[1-[6-fluoro-3-methoxy-4-(piperazine-1-carbonyl)quinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCOc1c(C(C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc2c1C(=O)N1CCNCC1
InChIInChI=1S/C22H23FN8O2/c1-12(29-21-15(10-24)20(25)27-11-28-21)18-19(33-2)17(22(32)31-7-5-26-6-8-31)14-9-13(23)3-4-16(14)30-18/h3-4,9,11-12,26H,5-8H2,1-2H3,(H3,25,27,28,29)
InChIKeyUWDYNMLBFKTCHC-UHFFFAOYSA-N
XLogP1.84
TPSA142.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[1-[6-fluoro-3-methoxy-4-(piperazine-1-carbonyl)quinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[1-[6-fluoro-3-methoxy-4-(piperazine-1-carbonyl)quinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile (CID 56592432) is 4-amino-6-[1-[6-fluoro-3-methoxy-4-(piperazine-1-carbonyl)quinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[1-[6-fluoro-3-methoxy-4-(piperazine-1-carbonyl)quinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[1-[6-fluoro-3-methoxy-4-(piperazine-1-carbonyl)quinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile is COc1c(C(C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc2c1C(=O)N1CCNCC1.
What is the InChIKey of 4-amino-6-[1-[6-fluoro-3-methoxy-4-(piperazine-1-carbonyl)quinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is UWDYNMLBFKTCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN8O2/c1-12(29-21-15(10-24)20(25)27-11-28-21)18-19(33-2)17(22(32)31-7-5-26-6-8-31)14-9-13(23)3-4-16(14)30-18/h3-4,9,11-12,26H,5-8H2,1-2H3,(H3,25,27,28,29).
What are the key properties of 4-amino-6-[1-[6-fluoro-3-methoxy-4-(piperazine-1-carbonyl)quinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
4-amino-6-[1-[6-fluoro-3-methoxy-4-(piperazine-1-carbonyl)quinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 450.48 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[1-[6-fluoro-3-methoxy-4-(piperazine-1-carbonyl)quinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 56592432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).