7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-[(3E)-4-fluoro-5-prop-1-en-2-yliminopenta-1,3-dien-2-yl]pyrido[1,2-a]pyrimidin-4-one

C22H26FN5O — CID 134558955

IUPAC7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-[(3E)-4-fluoro-5-prop-1-en-2-yliminopenta-1,3-dien-2-yl]pyrido[1,2-a]pyrimidin-4-one
SMILESC=C(C)/N=C/C(F)=C\C(=C)c1cc(=O)n2cc(N3C[C@@H](C)N[C@@H](C)C3)ccc2n1
InChIInChI=1S/C22H26FN5O/c1-14(2)24-10-18(23)8-15(3)20-9-22(29)28-13-19(6-7-21(28)26-20)27-11-16(4)25-17(5)12-27/h6-10,13,16-17,25H,1,3,11-12H2,2,4-5H3/b18-8+,24-10+/t16-,17+
InChIKeyYHIPMCWMTBUGEH-UVVSRFGDSA-N
MW395.48 g/mol
LogP3.35
Rot. Bonds5

About 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-[(3E)-4-fluoro-5-prop-1-en-2-yliminopenta-1,3-dien-2-yl]pyrido[1,2-a]pyrimidin-4-one

7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-[(3E)-4-fluoro-5-prop-1-en-2-yliminopenta-1,3-dien-2-yl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 134558955) has the molecular formula C22H26FN5O and a molecular weight of 395.48 g/mol. Its IUPAC name is 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-[(3E)-4-fluoro-5-prop-1-en-2-yliminopenta-1,3-dien-2-yl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-[(3E)-4-fluoro-5-prop-1-en-2-yliminopenta-1,3-dien-2-yl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID134558955
Molecular FormulaC22H26FN5O
Molecular Weight395.48 g/mol
Exact Mass395.21
IUPAC Name7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-[(3E)-4-fluoro-5-prop-1-en-2-yliminopenta-1,3-dien-2-yl]pyrido[1,2-a]pyrimidin-4-one
SMILESC=C(C)/N=C/C(F)=C\C(=C)c1cc(=O)n2cc(N3C[C@@H](C)N[C@@H](C)C3)ccc2n1
InChIInChI=1S/C22H26FN5O/c1-14(2)24-10-18(23)8-15(3)20-9-22(29)28-13-19(6-7-21(28)26-20)27-11-16(4)25-17(5)12-27/h6-10,13,16-17,25H,1,3,11-12H2,2,4-5H3/b18-8+,24-10+/t16-,17+
InChIKeyYHIPMCWMTBUGEH-UVVSRFGDSA-N
XLogP3.35
TPSA62.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-[(3E)-4-fluoro-5-prop-1-en-2-yliminopenta-1,3-dien-2-yl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-[(3E)-4-fluoro-5-prop-1-en-2-yliminopenta-1,3-dien-2-yl]pyrido[1,2-a]pyrimidin-4-one (CID 134558955) is 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-[(3E)-4-fluoro-5-prop-1-en-2-yliminopenta-1,3-dien-2-yl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-[(3E)-4-fluoro-5-prop-1-en-2-yliminopenta-1,3-dien-2-yl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-[(3E)-4-fluoro-5-prop-1-en-2-yliminopenta-1,3-dien-2-yl]pyrido[1,2-a]pyrimidin-4-one is C=C(C)/N=C/C(F)=C\C(=C)c1cc(=O)n2cc(N3C[C@@H](C)N[C@@H](C)C3)ccc2n1.
What is the InChIKey of 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-[(3E)-4-fluoro-5-prop-1-en-2-yliminopenta-1,3-dien-2-yl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is YHIPMCWMTBUGEH-UVVSRFGDSA-N. The full InChI is InChI=1S/C22H26FN5O/c1-14(2)24-10-18(23)8-15(3)20-9-22(29)28-13-19(6-7-21(28)26-20)27-11-16(4)25-17(5)12-27/h6-10,13,16-17,25H,1,3,11-12H2,2,4-5H3/b18-8+,24-10+/t16-,17+.
What are the key properties of 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-[(3E)-4-fluoro-5-prop-1-en-2-yliminopenta-1,3-dien-2-yl]pyrido[1,2-a]pyrimidin-4-one?
7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-[(3E)-4-fluoro-5-prop-1-en-2-yliminopenta-1,3-dien-2-yl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 395.48 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-[(3E)-4-fluoro-5-prop-1-en-2-yliminopenta-1,3-dien-2-yl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 134558955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).