1-[(3S)-3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-ol

C18H22FN5O3 — CID 163597560

IUPAC1-[(3S)-3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-ol
SMILESC=CC(O)N1CCC[C@H](Oc2nc(Nc3ccc(OC)nc3)ncc2F)C1
InChIInChI=1S/C18H22FN5O3/c1-3-16(25)24-8-4-5-13(11-24)27-17-14(19)10-21-18(23-17)22-12-6-7-15(26-2)20-9-12/h3,6-7,9-10,13,16,25H,1,4-5,8,11H2,2H3,(H,21,22,23)/t13-,16?/m0/s1
InChIKeyGUUGWCANLZTCBK-KNVGNIICSA-N
MW375.40 g/mol
LogP2.11
Rot. Bonds7

About 1-[(3S)-3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-ol

1-[(3S)-3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-ol (PubChem CID 163597560) has the molecular formula C18H22FN5O3 and a molecular weight of 375.40 g/mol. Its IUPAC name is 1-[(3S)-3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name1-[(3S)-3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-ol
PubChem CID163597560
Molecular FormulaC18H22FN5O3
Molecular Weight375.40 g/mol
Exact Mass375.17
IUPAC Name1-[(3S)-3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-ol
SMILESC=CC(O)N1CCC[C@H](Oc2nc(Nc3ccc(OC)nc3)ncc2F)C1
InChIInChI=1S/C18H22FN5O3/c1-3-16(25)24-8-4-5-13(11-24)27-17-14(19)10-21-18(23-17)22-12-6-7-15(26-2)20-9-12/h3,6-7,9-10,13,16,25H,1,4-5,8,11H2,2H3,(H,21,22,23)/t13-,16?/m0/s1
InChIKeyGUUGWCANLZTCBK-KNVGNIICSA-N
XLogP2.11
TPSA92.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-ol?
The IUPAC name of 1-[(3S)-3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-ol (CID 163597560) is 1-[(3S)-3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-ol.
What is the SMILES notation for 1-[(3S)-3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-ol?
The canonical SMILES for 1-[(3S)-3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-ol is C=CC(O)N1CCC[C@H](Oc2nc(Nc3ccc(OC)nc3)ncc2F)C1.
What is the InChIKey of 1-[(3S)-3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-ol?
The InChIKey is GUUGWCANLZTCBK-KNVGNIICSA-N. The full InChI is InChI=1S/C18H22FN5O3/c1-3-16(25)24-8-4-5-13(11-24)27-17-14(19)10-21-18(23-17)22-12-6-7-15(26-2)20-9-12/h3,6-7,9-10,13,16,25H,1,4-5,8,11H2,2H3,(H,21,22,23)/t13-,16?/m0/s1.
What are the key properties of 1-[(3S)-3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-ol?
1-[(3S)-3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-ol has a molecular weight of 375.40 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-ol is sourced from PubChem (CID 163597560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).