1-[(3R)-3-[[5-fluoro-2-[[(3E,5E)-5-(2-morpholin-4-ylethylamino)hepta-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

C25H36FN7O2 — CID 158714297

IUPAC1-[(3R)-3-[[5-fluoro-2-[[(3E,5E)-5-(2-morpholin-4-ylethylamino)hepta-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](Nc2nc(N/C(C=C)=C/C(=C\C)NCCN3CCOCC3)ncc2F)C1
InChIInChI=1S/C25H36FN7O2/c1-4-19(27-9-11-32-12-14-35-15-13-32)16-20(5-2)30-25-28-17-22(26)24(31-25)29-21-8-7-10-33(18-21)23(34)6-3/h4-6,16-17,21,27H,2-3,7-15,18H2,1H3,(H2,28,29,30,31)/b19-4+,20-16+/t21-/m1/s1
InChIKeyIJCROKDXPVDQNI-XDAWAZMNSA-N
MW485.61 g/mol
LogP2.51
Rot. Bonds11

About 1-[(3R)-3-[[5-fluoro-2-[[(3E,5E)-5-(2-morpholin-4-ylethylamino)hepta-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[[5-fluoro-2-[[(3E,5E)-5-(2-morpholin-4-ylethylamino)hepta-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 158714297) has the molecular formula C25H36FN7O2 and a molecular weight of 485.61 g/mol. Its IUPAC name is 1-[(3R)-3-[[5-fluoro-2-[[(3E,5E)-5-(2-morpholin-4-ylethylamino)hepta-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[[5-fluoro-2-[[(3E,5E)-5-(2-morpholin-4-ylethylamino)hepta-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID158714297
Molecular FormulaC25H36FN7O2
Molecular Weight485.61 g/mol
Exact Mass485.29
IUPAC Name1-[(3R)-3-[[5-fluoro-2-[[(3E,5E)-5-(2-morpholin-4-ylethylamino)hepta-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](Nc2nc(N/C(C=C)=C/C(=C\C)NCCN3CCOCC3)ncc2F)C1
InChIInChI=1S/C25H36FN7O2/c1-4-19(27-9-11-32-12-14-35-15-13-32)16-20(5-2)30-25-28-17-22(26)24(31-25)29-21-8-7-10-33(18-21)23(34)6-3/h4-6,16-17,21,27H,2-3,7-15,18H2,1H3,(H2,28,29,30,31)/b19-4+,20-16+/t21-/m1/s1
InChIKeyIJCROKDXPVDQNI-XDAWAZMNSA-N
XLogP2.51
TPSA94.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[5-fluoro-2-[[(3E,5E)-5-(2-morpholin-4-ylethylamino)hepta-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[[5-fluoro-2-[[(3E,5E)-5-(2-morpholin-4-ylethylamino)hepta-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 158714297) is 1-[(3R)-3-[[5-fluoro-2-[[(3E,5E)-5-(2-morpholin-4-ylethylamino)hepta-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[[5-fluoro-2-[[(3E,5E)-5-(2-morpholin-4-ylethylamino)hepta-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[[5-fluoro-2-[[(3E,5E)-5-(2-morpholin-4-ylethylamino)hepta-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](Nc2nc(N/C(C=C)=C/C(=C\C)NCCN3CCOCC3)ncc2F)C1.
What is the InChIKey of 1-[(3R)-3-[[5-fluoro-2-[[(3E,5E)-5-(2-morpholin-4-ylethylamino)hepta-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is IJCROKDXPVDQNI-XDAWAZMNSA-N. The full InChI is InChI=1S/C25H36FN7O2/c1-4-19(27-9-11-32-12-14-35-15-13-32)16-20(5-2)30-25-28-17-22(26)24(31-25)29-21-8-7-10-33(18-21)23(34)6-3/h4-6,16-17,21,27H,2-3,7-15,18H2,1H3,(H2,28,29,30,31)/b19-4+,20-16+/t21-/m1/s1.
What are the key properties of 1-[(3R)-3-[[5-fluoro-2-[[(3E,5E)-5-(2-morpholin-4-ylethylamino)hepta-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[[5-fluoro-2-[[(3E,5E)-5-(2-morpholin-4-ylethylamino)hepta-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 485.61 g/mol, XLogP of 2.51, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[5-fluoro-2-[[(3E,5E)-5-(2-morpholin-4-ylethylamino)hepta-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158714297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).