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

C22H33FN6O3S — CID 172592623

IUPAC1-[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
SMILESCC(=O)N1CCC(Nc2ncc(F)c(N3CCC=C(C(=O)N4CCC(O)C4)C3)n2)CC1.CS
InChIInChI=1S/C21H29FN6O3.CH4S/c1-14(29)26-8-4-16(5-9-26)24-21-23-11-18(22)19(25-21)27-7-2-3-15(12-27)20(31)28-10-6-17(30)13-28;1-2/h3,11,16-17,30H,2,4-10,12-13H2,1H3,(H,23,24,25);2H,1H3
InChIKeyKYHLHEGOSDHOIX-UHFFFAOYSA-N
MW480.61 g/mol
LogP1.31
Rot. Bonds4

About 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

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 (PubChem CID 172592623) has the molecular formula C22H33FN6O3S and a molecular weight of 480.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID172592623
Molecular FormulaC22H33FN6O3S
Molecular Weight480.61 g/mol
Exact Mass480.23
IUPAC Name1-[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
SMILESCC(=O)N1CCC(Nc2ncc(F)c(N3CCC=C(C(=O)N4CCC(O)C4)C3)n2)CC1.CS
InChIInChI=1S/C21H29FN6O3.CH4S/c1-14(29)26-8-4-16(5-9-26)24-21-23-11-18(22)19(25-21)27-7-2-3-15(12-27)20(31)28-10-6-17(30)13-28;1-2/h3,11,16-17,30H,2,4-10,12-13H2,1H3,(H,23,24,25);2H,1H3
InChIKeyKYHLHEGOSDHOIX-UHFFFAOYSA-N
XLogP1.31
TPSA101.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

1-[4-[[5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
CID 172592356
[1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]-3-methylpyrazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 58513647
5-fluoro-4-morpholin-4-yl-N-[1-(oxan-4-yl)piperidin-4-yl]pyrimidin-2-amine
CID 50965748
1-[4-[[5-chloro-4-[1-(4-fluorobenzoyl)pyrrolidin-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
CID 172590071
1-[4-[2-(cycloheptylamino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254645
(3-fluoro-4-pyridinyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66291522
tert-butyl 3-[(4-cyclopropyloxy-5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 175113338
1-[2-(ethylamino)-5-fluoropyrimidin-4-yl]piperidin-3-ol
CID 80780024
1-[4-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]piperidin-1-yl]-3-methylbutan-1-one
CID 134700480
8-[(1-acetylpiperidin-4-yl)amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid
CID 45141161
1-[4-[[6-(3-hydroxypiperidine-1-carbonyl)-2-methylpyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 165094046
1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 55267746

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCC(Nc2ncc(F)c(N3CCC=C(C(=O)N4CCC(O)C4)C3)n2)CC1.CS.
What is the InChIKey of 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?
The InChIKey is KYHLHEGOSDHOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN6O3.CH4S/c1-14(29)26-8-4-16(5-9-26)24-21-23-11-18(22)19(25-21)27-7-2-3-15(12-27)20(31)28-10-6-17(30)13-28;1-2/h3,11,16-17,30H,2,4-10,12-13H2,1H3,(H,23,24,25);2H,1H3.
What are the key properties of 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?
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 has a molecular weight of 480.61 g/mol, XLogP of 1.31, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172592623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).