2-[(1E,3E)-1-aminohexa-1,3-dien-2-yl]-3-[2-[[(E)-3-[4-[(2R)-butan-2-yl]-3-pyridinyl]-2-methylprop-2-enyl]amino]prop-2-enyl]-5-(1-dibenzofuran-2-ylethylamino)pyrimidin-4-one

C40H46N6O2 — CID 170789464

IUPAC2-[(1E,3E)-1-aminohexa-1,3-dien-2-yl]-3-[2-[[(E)-3-[4-[(2R)-butan-2-yl]-3-pyridinyl]-2-methylprop-2-enyl]amino]prop-2-enyl]-5-(1-dibenzofuran-2-ylethylamino)pyrimidin-4-one
SMILESC=C(Cn1c(C(/C=C/CC)=C/N)ncc(NC(C)c2ccc3oc4ccccc4c3c2)c1=O)NC/C(C)=C/c1cnccc1[C@H](C)CC
InChIInChI=1S/C40H46N6O2/c1-7-9-12-31(21-41)39-44-24-36(45-29(6)30-15-16-38-35(20-30)34-13-10-11-14-37(34)48-38)40(47)46(39)25-28(5)43-22-26(3)19-32-23-42-18-17-33(32)27(4)8-2/h9-21,23-24,27,29,43,45H,5,7-8,22,25,41H2,1-4,6H3/b12-9+,26-19+,31-21+/t27-,29?/m1/s1
InChIKeySQFBQTUKSIBAFO-JSQNMRDXSA-N
MW642.85 g/mol
LogP8.70
Rot. Bonds14

About 2-[(1E,3E)-1-aminohexa-1,3-dien-2-yl]-3-[2-[[(E)-3-[4-[(2R)-butan-2-yl]-3-pyridinyl]-2-methylprop-2-enyl]amino]prop-2-enyl]-5-(1-dibenzofuran-2-ylethylamino)pyrimidin-4-one

2-[(1E,3E)-1-aminohexa-1,3-dien-2-yl]-3-[2-[[(E)-3-[4-[(2R)-butan-2-yl]-3-pyridinyl]-2-methylprop-2-enyl]amino]prop-2-enyl]-5-(1-dibenzofuran-2-ylethylamino)pyrimidin-4-one (PubChem CID 170789464) has the molecular formula C40H46N6O2 and a molecular weight of 642.85 g/mol. Its IUPAC name is 2-[(1E,3E)-1-aminohexa-1,3-dien-2-yl]-3-[2-[[(E)-3-[4-[(2R)-butan-2-yl]-3-pyridinyl]-2-methylprop-2-enyl]amino]prop-2-enyl]-5-(1-dibenzofuran-2-ylethylamino)pyrimidin-4-one.

Molecular Properties

Compound Name2-[(1E,3E)-1-aminohexa-1,3-dien-2-yl]-3-[2-[[(E)-3-[4-[(2R)-butan-2-yl]-3-pyridinyl]-2-methylprop-2-enyl]amino]prop-2-enyl]-5-(1-dibenzofuran-2-ylethylamino)pyrimidin-4-one
PubChem CID170789464
Molecular FormulaC40H46N6O2
Molecular Weight642.85 g/mol
Exact Mass642.37
IUPAC Name2-[(1E,3E)-1-aminohexa-1,3-dien-2-yl]-3-[2-[[(E)-3-[4-[(2R)-butan-2-yl]-3-pyridinyl]-2-methylprop-2-enyl]amino]prop-2-enyl]-5-(1-dibenzofuran-2-ylethylamino)pyrimidin-4-one
SMILESC=C(Cn1c(C(/C=C/CC)=C/N)ncc(NC(C)c2ccc3oc4ccccc4c3c2)c1=O)NC/C(C)=C/c1cnccc1[C@H](C)CC
InChIInChI=1S/C40H46N6O2/c1-7-9-12-31(21-41)39-44-24-36(45-29(6)30-15-16-38-35(20-30)34-13-10-11-14-37(34)48-38)40(47)46(39)25-28(5)43-22-26(3)19-32-23-42-18-17-33(32)27(4)8-2/h9-21,23-24,27,29,43,45H,5,7-8,22,25,41H2,1-4,6H3/b12-9+,26-19+,31-21+/t27-,29?/m1/s1
InChIKeySQFBQTUKSIBAFO-JSQNMRDXSA-N
XLogP8.70
TPSA111.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.85
LogP ≤ 58.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(1E,3E)-1-aminohexa-1,3-dien-2-yl]-3-[2-[[(E)-3-[4-[(2R)-butan-2-yl]-3-pyridinyl]-2-methylprop-2-enyl]amino]prop-2-enyl]-5-(1-dibenzofuran-2-ylethylamino)pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E)-1-aminohexa-1,3-dien-2-yl]-3-[2-[[(E)-3-[4-[(2R)-butan-2-yl]-3-pyridinyl]-2-methylprop-2-enyl]amino]prop-2-enyl]-5-(1-dibenzofuran-2-ylethylamino)pyrimidin-4-one?
The IUPAC name of 2-[(1E,3E)-1-aminohexa-1,3-dien-2-yl]-3-[2-[[(E)-3-[4-[(2R)-butan-2-yl]-3-pyridinyl]-2-methylprop-2-enyl]amino]prop-2-enyl]-5-(1-dibenzofuran-2-ylethylamino)pyrimidin-4-one (CID 170789464) is 2-[(1E,3E)-1-aminohexa-1,3-dien-2-yl]-3-[2-[[(E)-3-[4-[(2R)-butan-2-yl]-3-pyridinyl]-2-methylprop-2-enyl]amino]prop-2-enyl]-5-(1-dibenzofuran-2-ylethylamino)pyrimidin-4-one.
What is the SMILES notation for 2-[(1E,3E)-1-aminohexa-1,3-dien-2-yl]-3-[2-[[(E)-3-[4-[(2R)-butan-2-yl]-3-pyridinyl]-2-methylprop-2-enyl]amino]prop-2-enyl]-5-(1-dibenzofuran-2-ylethylamino)pyrimidin-4-one?
The canonical SMILES for 2-[(1E,3E)-1-aminohexa-1,3-dien-2-yl]-3-[2-[[(E)-3-[4-[(2R)-butan-2-yl]-3-pyridinyl]-2-methylprop-2-enyl]amino]prop-2-enyl]-5-(1-dibenzofuran-2-ylethylamino)pyrimidin-4-one is C=C(Cn1c(C(/C=C/CC)=C/N)ncc(NC(C)c2ccc3oc4ccccc4c3c2)c1=O)NC/C(C)=C/c1cnccc1[C@H](C)CC.
What is the InChIKey of 2-[(1E,3E)-1-aminohexa-1,3-dien-2-yl]-3-[2-[[(E)-3-[4-[(2R)-butan-2-yl]-3-pyridinyl]-2-methylprop-2-enyl]amino]prop-2-enyl]-5-(1-dibenzofuran-2-ylethylamino)pyrimidin-4-one?
The InChIKey is SQFBQTUKSIBAFO-JSQNMRDXSA-N. The full InChI is InChI=1S/C40H46N6O2/c1-7-9-12-31(21-41)39-44-24-36(45-29(6)30-15-16-38-35(20-30)34-13-10-11-14-37(34)48-38)40(47)46(39)25-28(5)43-22-26(3)19-32-23-42-18-17-33(32)27(4)8-2/h9-21,23-24,27,29,43,45H,5,7-8,22,25,41H2,1-4,6H3/b12-9+,26-19+,31-21+/t27-,29?/m1/s1.
What are the key properties of 2-[(1E,3E)-1-aminohexa-1,3-dien-2-yl]-3-[2-[[(E)-3-[4-[(2R)-butan-2-yl]-3-pyridinyl]-2-methylprop-2-enyl]amino]prop-2-enyl]-5-(1-dibenzofuran-2-ylethylamino)pyrimidin-4-one?
2-[(1E,3E)-1-aminohexa-1,3-dien-2-yl]-3-[2-[[(E)-3-[4-[(2R)-butan-2-yl]-3-pyridinyl]-2-methylprop-2-enyl]amino]prop-2-enyl]-5-(1-dibenzofuran-2-ylethylamino)pyrimidin-4-one has a molecular weight of 642.85 g/mol, XLogP of 8.70, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E)-1-aminohexa-1,3-dien-2-yl]-3-[2-[[(E)-3-[4-[(2R)-butan-2-yl]-3-pyridinyl]-2-methylprop-2-enyl]amino]prop-2-enyl]-5-(1-dibenzofuran-2-ylethylamino)pyrimidin-4-one is sourced from PubChem (CID 170789464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).