4-[5-[(1S)-1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]morpholine

C25H27N5O — CID 135173310

IUPAC4-[5-[(1S)-1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]morpholine
SMILESC=C(/C=C\C=C/C)[C@@H]1CCc2nc3ccc(-c4cnc(N5CCOCC5)nc4)cc3n21
InChIInChI=1S/C25H27N5O/c1-3-4-5-6-18(2)22-9-10-24-28-21-8-7-19(15-23(21)30(22)24)20-16-26-25(27-17-20)29-11-13-31-14-12-29/h3-8,15-17,22H,2,9-14H2,1H3/b4-3-,6-5-/t22-/m0/s1
InChIKeyCYMYXBQKUOUQJT-OYPMOWRCSA-N
MW413.53 g/mol
LogP4.51
Rot. Bonds5

About 4-[5-[(1S)-1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]morpholine

4-[5-[(1S)-1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]morpholine (PubChem CID 135173310) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is 4-[5-[(1S)-1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]morpholine.

Molecular Properties

Compound Name4-[5-[(1S)-1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]morpholine
PubChem CID135173310
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Name4-[5-[(1S)-1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]morpholine
SMILESC=C(/C=C\C=C/C)[C@@H]1CCc2nc3ccc(-c4cnc(N5CCOCC5)nc4)cc3n21
InChIInChI=1S/C25H27N5O/c1-3-4-5-6-18(2)22-9-10-24-28-21-8-7-19(15-23(21)30(22)24)20-16-26-25(27-17-20)29-11-13-31-14-12-29/h3-8,15-17,22H,2,9-14H2,1H3/b4-3-,6-5-/t22-/m0/s1
InChIKeyCYMYXBQKUOUQJT-OYPMOWRCSA-N
XLogP4.51
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1S)-1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]morpholine?
The IUPAC name of 4-[5-[(1S)-1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]morpholine (CID 135173310) is 4-[5-[(1S)-1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]morpholine.
What is the SMILES notation for 4-[5-[(1S)-1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]morpholine?
The canonical SMILES for 4-[5-[(1S)-1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]morpholine is C=C(/C=C\C=C/C)[C@@H]1CCc2nc3ccc(-c4cnc(N5CCOCC5)nc4)cc3n21.
What is the InChIKey of 4-[5-[(1S)-1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]morpholine?
The InChIKey is CYMYXBQKUOUQJT-OYPMOWRCSA-N. The full InChI is InChI=1S/C25H27N5O/c1-3-4-5-6-18(2)22-9-10-24-28-21-8-7-19(15-23(21)30(22)24)20-16-26-25(27-17-20)29-11-13-31-14-12-29/h3-8,15-17,22H,2,9-14H2,1H3/b4-3-,6-5-/t22-/m0/s1.
What are the key properties of 4-[5-[(1S)-1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]morpholine?
4-[5-[(1S)-1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]morpholine has a molecular weight of 413.53 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1S)-1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]morpholine is sourced from PubChem (CID 135173310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).