1,1-difluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]methanesulfonamide

C27H28F2N4O5S — CID 142470996

IUPAC1,1-difluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]methanesulfonamide
SMILESO=c1[nH]cnc(C(CNS(=O)(=O)C(F)F)Cc2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)c1O
InChIInChI=1S/C27H28F2N4O5S/c28-27(29)39(36,37)32-16-23(24-25(34)26(35)31-18-30-24)15-21-7-3-19(4-8-21)1-2-20-5-9-22(10-6-20)17-33-11-13-38-14-12-33/h3-10,18,23,27,32,34H,11-17H2,(H,30,31,35)
InChIKeyFDBZOXVDBDSMQL-UHFFFAOYSA-N
MW558.61 g/mol
LogP2.18
Rot. Bonds9

About 1,1-difluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]methanesulfonamide

1,1-difluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]methanesulfonamide (PubChem CID 142470996) has the molecular formula C27H28F2N4O5S and a molecular weight of 558.61 g/mol. Its IUPAC name is 1,1-difluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]methanesulfonamide.

Molecular Properties

Compound Name1,1-difluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]methanesulfonamide
PubChem CID142470996
Molecular FormulaC27H28F2N4O5S
Molecular Weight558.61 g/mol
Exact Mass558.17
IUPAC Name1,1-difluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]methanesulfonamide
SMILESO=c1[nH]cnc(C(CNS(=O)(=O)C(F)F)Cc2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)c1O
InChIInChI=1S/C27H28F2N4O5S/c28-27(29)39(36,37)32-16-23(24-25(34)26(35)31-18-30-24)15-21-7-3-19(4-8-21)1-2-20-5-9-22(10-6-20)17-33-11-13-38-14-12-33/h3-10,18,23,27,32,34H,11-17H2,(H,30,31,35)
InChIKeyFDBZOXVDBDSMQL-UHFFFAOYSA-N
XLogP2.18
TPSA124.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.61
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]methanesulfonamide?
The IUPAC name of 1,1-difluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]methanesulfonamide (CID 142470996) is 1,1-difluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]methanesulfonamide.
What is the SMILES notation for 1,1-difluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]methanesulfonamide?
The canonical SMILES for 1,1-difluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]methanesulfonamide is O=c1[nH]cnc(C(CNS(=O)(=O)C(F)F)Cc2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)c1O.
What is the InChIKey of 1,1-difluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]methanesulfonamide?
The InChIKey is FDBZOXVDBDSMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4O5S/c28-27(29)39(36,37)32-16-23(24-25(34)26(35)31-18-30-24)15-21-7-3-19(4-8-21)1-2-20-5-9-22(10-6-20)17-33-11-13-38-14-12-33/h3-10,18,23,27,32,34H,11-17H2,(H,30,31,35).
What are the key properties of 1,1-difluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]methanesulfonamide?
1,1-difluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]methanesulfonamide has a molecular weight of 558.61 g/mol, XLogP of 2.18, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]methanesulfonamide is sourced from PubChem (CID 142470996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).