[2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinolin-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone

C26H26FN7O2 — CID 70814161

IUPAC[2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinolin-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
SMILESCC(Nc1ncnc(N)c1N)c1nc2ccc(F)cc2c(C(=O)N2CC[C@H](O)C2)c1-c1ccccc1
InChIInChI=1S/C26H26FN7O2/c1-14(32-25-22(28)24(29)30-13-31-25)23-20(15-5-3-2-4-6-15)21(26(36)34-10-9-17(35)12-34)18-11-16(27)7-8-19(18)33-23/h2-8,11,13-14,17,35H,9-10,12,28H2,1H3,(H3,29,30,31,32)/t14?,17-/m0/s1
InChIKeyDRRYKXZDHZAGBZ-JRZJBTRGSA-N
MW487.54 g/mol
LogP3.38
Rot. Bonds5

About [2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinolin-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone

[2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinolin-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 70814161) has the molecular formula C26H26FN7O2 and a molecular weight of 487.54 g/mol. Its IUPAC name is [2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinolin-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinolin-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
PubChem CID70814161
Molecular FormulaC26H26FN7O2
Molecular Weight487.54 g/mol
Exact Mass487.21
IUPAC Name[2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinolin-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
SMILESCC(Nc1ncnc(N)c1N)c1nc2ccc(F)cc2c(C(=O)N2CC[C@H](O)C2)c1-c1ccccc1
InChIInChI=1S/C26H26FN7O2/c1-14(32-25-22(28)24(29)30-13-31-25)23-20(15-5-3-2-4-6-15)21(26(36)34-10-9-17(35)12-34)18-11-16(27)7-8-19(18)33-23/h2-8,11,13-14,17,35H,9-10,12,28H2,1H3,(H3,29,30,31,32)/t14?,17-/m0/s1
InChIKeyDRRYKXZDHZAGBZ-JRZJBTRGSA-N
XLogP3.38
TPSA143.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinolin-4-yl]-piperazin-1-ylmethanone
CID 70814226
2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-morpholin-4-ylethyl)-3-phenylquinoline-4-carboxamide
CID 70814154
4-amino-6-[1-[6-fluoro-3-methoxy-4-(piperazine-1-carbonyl)quinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 56592432
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
2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-ethoxy-6-fluoroquinoline-4-carboxylic acid
CID 123500471
2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(propan-2-yloxymethyl)quinoline-4-carboxamide
CID 123417012
tert-butyl N-[1-[4-[cyclopropyl(methyl)carbamoyl]-6-fluoro-3-phenylquinolin-2-yl]ethyl]carbamate
CID 68782951
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
4-N-[(1S)-1-[6-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]-6-methylpyrimidine-4,5-diamine
CID 68911484
(3-fluorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261910
4-N-[(1S)-1-[8-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]pyrimidine-4,5,6-triamine
CID 68910874

Frequently Asked Questions

What is the IUPAC name of [2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinolin-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of [2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinolin-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (CID 70814161) is [2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinolin-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinolin-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for [2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinolin-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is CC(Nc1ncnc(N)c1N)c1nc2ccc(F)cc2c(C(=O)N2CC[C@H](O)C2)c1-c1ccccc1.
What is the InChIKey of [2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinolin-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is DRRYKXZDHZAGBZ-JRZJBTRGSA-N. The full InChI is InChI=1S/C26H26FN7O2/c1-14(32-25-22(28)24(29)30-13-31-25)23-20(15-5-3-2-4-6-15)21(26(36)34-10-9-17(35)12-34)18-11-16(27)7-8-19(18)33-23/h2-8,11,13-14,17,35H,9-10,12,28H2,1H3,(H3,29,30,31,32)/t14?,17-/m0/s1.
What are the key properties of [2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinolin-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
[2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinolin-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 487.54 g/mol, XLogP of 3.38, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinolin-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 70814161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).