4-[2-(3-fluoropropylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]-5-hydroxy-1H-pyrimidin-6-one

C28H31FN4O3 — CID 146447182

IUPAC4-[2-(3-fluoropropylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]-5-hydroxy-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(CC(NCCCF)c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)c1O
InChIInChI=1S/C28H31FN4O3/c29-12-1-13-30-25(18-26-27(34)28(35)32-20-31-26)24-10-8-22(9-11-24)3-2-21-4-6-23(7-5-21)19-33-14-16-36-17-15-33/h4-11,20,25,30,34H,1,12-19H2,(H,31,32,35)
InChIKeyPMEBTPNPRDLZSO-UHFFFAOYSA-N
MW490.58 g/mol
LogP2.94
Rot. Bonds9

About 4-[2-(3-fluoropropylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]-5-hydroxy-1H-pyrimidin-6-one

4-[2-(3-fluoropropylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]-5-hydroxy-1H-pyrimidin-6-one (PubChem CID 146447182) has the molecular formula C28H31FN4O3 and a molecular weight of 490.58 g/mol. Its IUPAC name is 4-[2-(3-fluoropropylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]-5-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-(3-fluoropropylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]-5-hydroxy-1H-pyrimidin-6-one
PubChem CID146447182
Molecular FormulaC28H31FN4O3
Molecular Weight490.58 g/mol
Exact Mass490.24
IUPAC Name4-[2-(3-fluoropropylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]-5-hydroxy-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(CC(NCCCF)c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)c1O
InChIInChI=1S/C28H31FN4O3/c29-12-1-13-30-25(18-26-27(34)28(35)32-20-31-26)24-10-8-22(9-11-24)3-2-21-4-6-23(7-5-21)19-33-14-16-36-17-15-33/h4-11,20,25,30,34H,1,12-19H2,(H,31,32,35)
InChIKeyPMEBTPNPRDLZSO-UHFFFAOYSA-N
XLogP2.94
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-(3-fluoropropylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]-5-hydroxy-1H-pyrimidin-6-one with MolForge

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

Launch Full Analysis

Related Compounds

N-[(1S)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]methanesulfonamide
CID 146447747
4-[(2S)-3-[[(2R)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
CID 146447091
4-[(2S)-2-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(3-fluoropropylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one
CID 146447417
4-[3-[(1-fluoro-2-methylpropan-2-yl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
CID 146447376
4-[3-(3-fluoroazetidin-1-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
CID 146447155
N-[3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]acetamide
CID 146447116
4-[(2S)-3-[cyclopropyl(methyl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
CID 146447269
4-[(2S)-3-[(3-fluorocyclobutyl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
CID 146447225
1-[3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]azetidine-3-carbonitrile
CID 146447406
5-hydroxy-4-[(2S)-3-(3-methoxyazetidin-1-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-1H-pyrimidin-6-one
CID 146447220
4-[(2R)-2-[3-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(3-hydroxyazetidin-1-yl)propyl]-5-hydroxy-1H-pyrimidin-6-one
CID 146447249
4-[2-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(2-hydroxypropylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one
CID 146447196

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-fluoropropylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]-5-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-(3-fluoropropylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]-5-hydroxy-1H-pyrimidin-6-one (CID 146447182) is 4-[2-(3-fluoropropylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]-5-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-(3-fluoropropylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]-5-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-(3-fluoropropylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]-5-hydroxy-1H-pyrimidin-6-one is O=c1[nH]cnc(CC(NCCCF)c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)c1O.
What is the InChIKey of 4-[2-(3-fluoropropylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]-5-hydroxy-1H-pyrimidin-6-one?
The InChIKey is PMEBTPNPRDLZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O3/c29-12-1-13-30-25(18-26-27(34)28(35)32-20-31-26)24-10-8-22(9-11-24)3-2-21-4-6-23(7-5-21)19-33-14-16-36-17-15-33/h4-11,20,25,30,34H,1,12-19H2,(H,31,32,35).
What are the key properties of 4-[2-(3-fluoropropylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]-5-hydroxy-1H-pyrimidin-6-one?
4-[2-(3-fluoropropylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]-5-hydroxy-1H-pyrimidin-6-one has a molecular weight of 490.58 g/mol, XLogP of 2.94, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-fluoropropylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]-5-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 146447182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).