1-[4-[[5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone

C22H26FN5O3 — CID 172592356

IUPAC1-[4-[[5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2ncc(F)c(-c3cccc(C(=O)N4CC[C@H](O)C4)c3)n2)CC1
InChIInChI=1S/C22H26FN5O3/c1-14(29)27-8-5-17(6-9-27)25-22-24-12-19(23)20(26-22)15-3-2-4-16(11-15)21(31)28-10-7-18(30)13-28/h2-4,11-12,17-18,30H,5-10,13H2,1H3,(H,24,25,26)/t18-/m0/s1
InChIKeyZRAYRUATTJHBAG-SFHVURJKSA-N
MW427.48 g/mol
LogP1.91
Rot. Bonds4

About 1-[4-[[5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone

1-[4-[[5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone (PubChem CID 172592356) has the molecular formula C22H26FN5O3 and a molecular weight of 427.48 g/mol. Its IUPAC name is 1-[4-[[5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
PubChem CID172592356
Molecular FormulaC22H26FN5O3
Molecular Weight427.48 g/mol
Exact Mass427.20
IUPAC Name1-[4-[[5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2ncc(F)c(-c3cccc(C(=O)N4CC[C@H](O)C4)c3)n2)CC1
InChIInChI=1S/C22H26FN5O3/c1-14(29)27-8-5-17(6-9-27)25-22-24-12-19(23)20(26-22)15-3-2-4-16(11-15)21(31)28-10-7-18(30)13-28/h2-4,11-12,17-18,30H,5-10,13H2,1H3,(H,24,25,26)/t18-/m0/s1
InChIKeyZRAYRUATTJHBAG-SFHVURJKSA-N
XLogP1.91
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]phenyl]pyrrolidin-2-one
CID 172592391
N-[(1Z,3E)-4-[3-[2-(cyclohexylamino)-5-fluoropyrimidin-4-yl]phenyl]penta-1,3-dienyl]formamide
CID 172591370
1-[4-[[5-fluoro-4-[5-(3-hydroxypyrrolidine-1-carbonyl)-3,6-dihydro-2H-pyridin-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone;methanethiol
CID 172592623
1-[4-[[5-chloro-4-[1-(4-fluorobenzoyl)pyrrolidin-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
CID 172590071
(3-fluorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261910
tert-butyl 4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 172591367
4-N-[4-(3-cyclopropylphenyl)-5-fluoropyrimidin-2-yl]-1-N-methylcyclohexane-1,4-diamine
CID 172590151
[3-[6-(dimethylamino)pyrimidin-4-yl]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 119063208
4-N-[5-fluoro-4-(3-phenylphenyl)pyrimidin-2-yl]cyclohexane-1,4-diamine
CID 172590735
(3-hydroxypiperidin-1-yl)-(3-phenylphenyl)methanone
CID 110868609
(3-hydroxypyrrolidin-1-yl)-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]methanone
CID 156608184
1-[4-[2-(cycloheptylamino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254645

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone (CID 172592356) is 1-[4-[[5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone is CC(=O)N1CCC(Nc2ncc(F)c(-c3cccc(C(=O)N4CC[C@H](O)C4)c3)n2)CC1.
What is the InChIKey of 1-[4-[[5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is ZRAYRUATTJHBAG-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26FN5O3/c1-14(29)27-8-5-17(6-9-27)25-22-24-12-19(23)20(26-22)15-3-2-4-16(11-15)21(31)28-10-7-18(30)13-28/h2-4,11-12,17-18,30H,5-10,13H2,1H3,(H,24,25,26)/t18-/m0/s1.
What are the key properties of 1-[4-[[5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone?
1-[4-[[5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 427.48 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 172592356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).