N-[(1Z,3E)-4-[3-[2-(cyclohexylamino)-5-fluoropyrimidin-4-yl]phenyl]penta-1,3-dienyl]formamide

C22H25FN4O — CID 172591370

IUPACN-[(1Z,3E)-4-[3-[2-(cyclohexylamino)-5-fluoropyrimidin-4-yl]phenyl]penta-1,3-dienyl]formamide
SMILESC/C(=C\C=C/NC=O)c1cccc(-c2nc(NC3CCCCC3)ncc2F)c1
InChIInChI=1S/C22H25FN4O/c1-16(7-6-12-24-15-28)17-8-5-9-18(13-17)21-20(23)14-25-22(27-21)26-19-10-3-2-4-11-19/h5-9,12-15,19H,2-4,10-11H2,1H3,(H,24,28)(H,25,26,27)/b12-6-,16-7+
InChIKeyKQFJXLPQXAYLES-SZXDNFOTSA-N
MW380.47 g/mol
LogP4.69
Rot. Bonds7

About N-[(1Z,3E)-4-[3-[2-(cyclohexylamino)-5-fluoropyrimidin-4-yl]phenyl]penta-1,3-dienyl]formamide

N-[(1Z,3E)-4-[3-[2-(cyclohexylamino)-5-fluoropyrimidin-4-yl]phenyl]penta-1,3-dienyl]formamide (PubChem CID 172591370) has the molecular formula C22H25FN4O and a molecular weight of 380.47 g/mol. Its IUPAC name is N-[(1Z,3E)-4-[3-[2-(cyclohexylamino)-5-fluoropyrimidin-4-yl]phenyl]penta-1,3-dienyl]formamide.

Molecular Properties

Compound NameN-[(1Z,3E)-4-[3-[2-(cyclohexylamino)-5-fluoropyrimidin-4-yl]phenyl]penta-1,3-dienyl]formamide
PubChem CID172591370
Molecular FormulaC22H25FN4O
Molecular Weight380.47 g/mol
Exact Mass380.20
IUPAC NameN-[(1Z,3E)-4-[3-[2-(cyclohexylamino)-5-fluoropyrimidin-4-yl]phenyl]penta-1,3-dienyl]formamide
SMILESC/C(=C\C=C/NC=O)c1cccc(-c2nc(NC3CCCCC3)ncc2F)c1
InChIInChI=1S/C22H25FN4O/c1-16(7-6-12-24-15-28)17-8-5-9-18(13-17)21-20(23)14-25-22(27-21)26-19-10-3-2-4-11-19/h5-9,12-15,19H,2-4,10-11H2,1H3,(H,24,28)(H,25,26,27)/b12-6-,16-7+
InChIKeyKQFJXLPQXAYLES-SZXDNFOTSA-N
XLogP4.69
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z,3E)-4-[3-[2-(cyclohexylamino)-5-fluoropyrimidin-4-yl]phenyl]penta-1,3-dienyl]formamide?
The IUPAC name of N-[(1Z,3E)-4-[3-[2-(cyclohexylamino)-5-fluoropyrimidin-4-yl]phenyl]penta-1,3-dienyl]formamide (CID 172591370) is N-[(1Z,3E)-4-[3-[2-(cyclohexylamino)-5-fluoropyrimidin-4-yl]phenyl]penta-1,3-dienyl]formamide.
What is the SMILES notation for N-[(1Z,3E)-4-[3-[2-(cyclohexylamino)-5-fluoropyrimidin-4-yl]phenyl]penta-1,3-dienyl]formamide?
The canonical SMILES for N-[(1Z,3E)-4-[3-[2-(cyclohexylamino)-5-fluoropyrimidin-4-yl]phenyl]penta-1,3-dienyl]formamide is C/C(=C\C=C/NC=O)c1cccc(-c2nc(NC3CCCCC3)ncc2F)c1.
What is the InChIKey of N-[(1Z,3E)-4-[3-[2-(cyclohexylamino)-5-fluoropyrimidin-4-yl]phenyl]penta-1,3-dienyl]formamide?
The InChIKey is KQFJXLPQXAYLES-SZXDNFOTSA-N. The full InChI is InChI=1S/C22H25FN4O/c1-16(7-6-12-24-15-28)17-8-5-9-18(13-17)21-20(23)14-25-22(27-21)26-19-10-3-2-4-11-19/h5-9,12-15,19H,2-4,10-11H2,1H3,(H,24,28)(H,25,26,27)/b12-6-,16-7+.
What are the key properties of N-[(1Z,3E)-4-[3-[2-(cyclohexylamino)-5-fluoropyrimidin-4-yl]phenyl]penta-1,3-dienyl]formamide?
N-[(1Z,3E)-4-[3-[2-(cyclohexylamino)-5-fluoropyrimidin-4-yl]phenyl]penta-1,3-dienyl]formamide has a molecular weight of 380.47 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,3E)-4-[3-[2-(cyclohexylamino)-5-fluoropyrimidin-4-yl]phenyl]penta-1,3-dienyl]formamide is sourced from PubChem (CID 172591370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).