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

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

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Launch Full Analysis

Related Compounds

2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-ethoxy-6-fluoroquinoline-4-carboxylic acid
CID 123500471
[2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinolin-4-yl]-piperazin-1-ylmethanone
CID 70814226
2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(propan-2-yloxymethyl)quinoline-4-carboxamide
CID 123417012
4-amino-6-[[(1S)-1-[6-fluoro-3-phenyl-4-(piperazin-1-ylmethyl)quinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118893390
4-amino-6-[[(1R)-1-(6-fluoro-4-phenylcinnolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 68907323
4-amino-6-[[(1R)-1-[6-fluoro-4-(iodomethoxy)-3-phenylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 89007559
2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-hydroxypropyl)quinoline-3-carboxamide
CID 56592779
2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-fluoro-N-propan-2-ylquinoline-3-carboxamide
CID 56591736
2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinoline-3-carboxylic acid;4-amino-6-[[(1S)-1-[8-fluoro-3-(pyrrolidine-1-carbonyl)quinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 158751655
[2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinolin-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 70814161
methyl 2-(1-aminoethyl)-6-fluoro-3-methoxyquinoline-4-carboxylate
CID 67124186
2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide
CID 67124310

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).