2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-morpholin-4-ylethyl)-3-phenylquinoline-4-carboxamide

C28H31FN8O2 — CID 70814154

IUPAC2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-morpholin-4-ylethyl)-3-phenylquinoline-4-carboxamide
SMILESCC(Nc1ncnc(N)c1N)c1nc2ccc(F)cc2c(C(=O)NCCN2CCOCC2)c1-c1ccccc1
InChIInChI=1S/C28H31FN8O2/c1-17(35-27-24(30)26(31)33-16-34-27)25-22(18-5-3-2-4-6-18)23(20-15-19(29)7-8-21(20)36-25)28(38)32-9-10-37-11-13-39-14-12-37/h2-8,15-17H,9-14,30H2,1H3,(H,32,38)(H3,31,33,34,35)
InChIKeyJXZXHQHUVNNXCM-UHFFFAOYSA-N
MW530.61 g/mol
LogP3.23
Rot. Bonds8

About 2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-morpholin-4-ylethyl)-3-phenylquinoline-4-carboxamide

2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-morpholin-4-ylethyl)-3-phenylquinoline-4-carboxamide (PubChem CID 70814154) has the molecular formula C28H31FN8O2 and a molecular weight of 530.61 g/mol. Its IUPAC name is 2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-morpholin-4-ylethyl)-3-phenylquinoline-4-carboxamide.

Molecular Properties

Compound Name2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-morpholin-4-ylethyl)-3-phenylquinoline-4-carboxamide
PubChem CID70814154
Molecular FormulaC28H31FN8O2
Molecular Weight530.61 g/mol
Exact Mass530.26
IUPAC Name2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-morpholin-4-ylethyl)-3-phenylquinoline-4-carboxamide
SMILESCC(Nc1ncnc(N)c1N)c1nc2ccc(F)cc2c(C(=O)NCCN2CCOCC2)c1-c1ccccc1
InChIInChI=1S/C28H31FN8O2/c1-17(35-27-24(30)26(31)33-16-34-27)25-22(18-5-3-2-4-6-18)23(20-15-19(29)7-8-21(20)36-25)28(38)32-9-10-37-11-13-39-14-12-37/h2-8,15-17H,9-14,30H2,1H3,(H,32,38)(H3,31,33,34,35)
InChIKeyJXZXHQHUVNNXCM-UHFFFAOYSA-N
XLogP3.23
TPSA144.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.61
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-morpholin-4-ylethyl)-3-phenylquinoline-4-carboxamide with MolForge

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Related Compounds

[2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinolin-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 70814161
4-amino-6-[[(1S)-1-[6-fluoro-3-phenyl-4-(piperazin-1-ylmethyl)quinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118893390
2-(1-aminoethyl)-6-fluoro-N-methyl-3-phenylquinoline-4-carboxamide
CID 67512152
6-fluoro-N-(3-morpholin-4-ylpropyl)-2-phenylquinoline-4-carboxamide
CID 42750139
2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-ethoxy-6-fluoroquinoline-4-carboxylic acid
CID 123500471
3-(2-methylquinolin-4-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 118779645
6-fluoro-N-(2-morpholin-4-ylethyl)-2-(3-morpholin-4-ylpropylamino)quinoline-4-carboxamide
CID 162651076
4-amino-6-[[(1R)-1-(6-fluoro-4-phenylcinnolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 68907323
2-amino-4-fluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 55138823
4-amino-6-[1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile;tert-butyl N-[1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethyl]carbamate;1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethanamine
CID 160806258
3-(3-fluorophenyl)-5-methyl-N-(2-morpholin-4-ylethyl)-1,2-oxazole-4-carboxamide
CID 50805738
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 2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-morpholin-4-ylethyl)-3-phenylquinoline-4-carboxamide?
The IUPAC name of 2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-morpholin-4-ylethyl)-3-phenylquinoline-4-carboxamide (CID 70814154) is 2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-morpholin-4-ylethyl)-3-phenylquinoline-4-carboxamide.
What is the SMILES notation for 2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-morpholin-4-ylethyl)-3-phenylquinoline-4-carboxamide?
The canonical SMILES for 2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-morpholin-4-ylethyl)-3-phenylquinoline-4-carboxamide is CC(Nc1ncnc(N)c1N)c1nc2ccc(F)cc2c(C(=O)NCCN2CCOCC2)c1-c1ccccc1.
What is the InChIKey of 2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-morpholin-4-ylethyl)-3-phenylquinoline-4-carboxamide?
The InChIKey is JXZXHQHUVNNXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8O2/c1-17(35-27-24(30)26(31)33-16-34-27)25-22(18-5-3-2-4-6-18)23(20-15-19(29)7-8-21(20)36-25)28(38)32-9-10-37-11-13-39-14-12-37/h2-8,15-17H,9-14,30H2,1H3,(H,32,38)(H3,31,33,34,35).
What are the key properties of 2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-morpholin-4-ylethyl)-3-phenylquinoline-4-carboxamide?
2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-morpholin-4-ylethyl)-3-phenylquinoline-4-carboxamide has a molecular weight of 530.61 g/mol, XLogP of 3.23, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-morpholin-4-ylethyl)-3-phenylquinoline-4-carboxamide is sourced from PubChem (CID 70814154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).