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

C18H21FN6O2 — CID 59174557

IUPAC1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H](Nc2nc(Nc3ccc(OC)nc3)ncc2F)C1
InChIInChI=1S/C18H21FN6O2/c1-3-16(26)25-8-4-5-13(11-25)22-17-14(19)10-21-18(24-17)23-12-6-7-15(27-2)20-9-12/h3,6-7,9-10,13H,1,4-5,8,11H2,2H3,(H2,21,22,23,24)/t13-/m0/s1
InChIKeyXQDQSYIWZYRTLU-ZDUSSCGKSA-N
MW372.40 g/mol
LogP2.35
Rot. Bonds6

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

1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 59174557) has the molecular formula C18H21FN6O2 and a molecular weight of 372.40 g/mol. Its IUPAC name is 1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID59174557
Molecular FormulaC18H21FN6O2
Molecular Weight372.40 g/mol
Exact Mass372.17
IUPAC Name1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H](Nc2nc(Nc3ccc(OC)nc3)ncc2F)C1
InChIInChI=1S/C18H21FN6O2/c1-3-16(26)25-8-4-5-13(11-25)22-17-14(19)10-21-18(24-17)23-12-6-7-15(27-2)20-9-12/h3,6-7,9-10,13H,1,4-5,8,11H2,2H3,(H2,21,22,23,24)/t13-/m0/s1
InChIKeyXQDQSYIWZYRTLU-ZDUSSCGKSA-N
XLogP2.35
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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]amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 59174557) is 1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H](Nc2nc(Nc3ccc(OC)nc3)ncc2F)C1.
What is the InChIKey of 1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is XQDQSYIWZYRTLU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21FN6O2/c1-3-16(26)25-8-4-5-13(11-25)22-17-14(19)10-21-18(24-17)23-12-6-7-15(27-2)20-9-12/h3,6-7,9-10,13H,1,4-5,8,11H2,2H3,(H2,21,22,23,24)/t13-/m0/s1.
What are the key properties of 1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 372.40 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 59174557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).