3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-4-[4-[2-[2-[2-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)prop-2-enyl]-5-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butanenitrile

C53H49N7O6 — CID 146616971

IUPAC3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-4-[4-[2-[2-[2-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)prop-2-enyl]-5-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butanenitrile
SMILESC=C(Cc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1-c1cc(CN2CCOCC2)ccc1C#Cc1ccc(CC(CC#N)c2nc[nH]c(=O)c2O)cc1)c1nc[nH]c(=O)c1O
InChIInChI=1S/C53H49N7O6/c1-36(48-50(61)52(63)57-34-55-48)28-44-17-13-40(9-4-37-5-10-41(11-6-37)32-59-20-24-65-25-21-59)30-47(44)46-31-42(33-60-22-26-66-27-23-60)14-16-43(46)15-12-38-2-7-39(8-3-38)29-45(18-19-54)49-51(62)53(64)58-35-56-49/h2-3,5-8,10-11,13-14,16-17,30-31,34-35,45,61-62H,1,18,20-29,32-33H2,(H,55,57,63)(H,56,58,64)
InChIKeyQQGIOTNTDCSIRJ-UHFFFAOYSA-N
MW880.02 g/mol
LogP5.89
Rot. Bonds12

About 3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-4-[4-[2-[2-[2-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)prop-2-enyl]-5-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butanenitrile

3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-4-[4-[2-[2-[2-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)prop-2-enyl]-5-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butanenitrile (PubChem CID 146616971) has the molecular formula C53H49N7O6 and a molecular weight of 880.02 g/mol. Its IUPAC name is 3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-4-[4-[2-[2-[2-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)prop-2-enyl]-5-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butanenitrile.

Molecular Properties

Compound Name3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-4-[4-[2-[2-[2-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)prop-2-enyl]-5-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butanenitrile
PubChem CID146616971
Molecular FormulaC53H49N7O6
Molecular Weight880.02 g/mol
Exact Mass879.37
IUPAC Name3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-4-[4-[2-[2-[2-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)prop-2-enyl]-5-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butanenitrile
SMILESC=C(Cc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1-c1cc(CN2CCOCC2)ccc1C#Cc1ccc(CC(CC#N)c2nc[nH]c(=O)c2O)cc1)c1nc[nH]c(=O)c1O
InChIInChI=1S/C53H49N7O6/c1-36(48-50(61)52(63)57-34-55-48)28-44-17-13-40(9-4-37-5-10-41(11-6-37)32-59-20-24-65-25-21-59)30-47(44)46-31-42(33-60-22-26-66-27-23-60)14-16-43(46)15-12-38-2-7-39(8-3-38)29-45(18-19-54)49-51(62)53(64)58-35-56-49/h2-3,5-8,10-11,13-14,16-17,30-31,34-35,45,61-62H,1,18,20-29,32-33H2,(H,55,57,63)(H,56,58,64)
InChIKeyQQGIOTNTDCSIRJ-UHFFFAOYSA-N
XLogP5.89
TPSA180.69 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.02
LogP ≤ 55.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-4-[4-[2-[2-[2-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)prop-2-enyl]-5-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butanenitrile 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 3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-4-[4-[2-[2-[2-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)prop-2-enyl]-5-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butanenitrile?
The IUPAC name of 3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-4-[4-[2-[2-[2-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)prop-2-enyl]-5-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butanenitrile (CID 146616971) is 3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-4-[4-[2-[2-[2-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)prop-2-enyl]-5-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butanenitrile.
What is the SMILES notation for 3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-4-[4-[2-[2-[2-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)prop-2-enyl]-5-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butanenitrile?
The canonical SMILES for 3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-4-[4-[2-[2-[2-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)prop-2-enyl]-5-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butanenitrile is C=C(Cc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1-c1cc(CN2CCOCC2)ccc1C#Cc1ccc(CC(CC#N)c2nc[nH]c(=O)c2O)cc1)c1nc[nH]c(=O)c1O.
What is the InChIKey of 3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-4-[4-[2-[2-[2-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)prop-2-enyl]-5-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butanenitrile?
The InChIKey is QQGIOTNTDCSIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H49N7O6/c1-36(48-50(61)52(63)57-34-55-48)28-44-17-13-40(9-4-37-5-10-41(11-6-37)32-59-20-24-65-25-21-59)30-47(44)46-31-42(33-60-22-26-66-27-23-60)14-16-43(46)15-12-38-2-7-39(8-3-38)29-45(18-19-54)49-51(62)53(64)58-35-56-49/h2-3,5-8,10-11,13-14,16-17,30-31,34-35,45,61-62H,1,18,20-29,32-33H2,(H,55,57,63)(H,56,58,64).
What are the key properties of 3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-4-[4-[2-[2-[2-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)prop-2-enyl]-5-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butanenitrile?
3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-4-[4-[2-[2-[2-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)prop-2-enyl]-5-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butanenitrile has a molecular weight of 880.02 g/mol, XLogP of 5.89, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-4-[4-[2-[2-[2-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)prop-2-enyl]-5-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butanenitrile is sourced from PubChem (CID 146616971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).