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

C29H32F2N4O3 — CID 146447417

IUPAC4-[(2S)-2-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(3-fluoropropylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(C[C@H](CNCCCF)c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2F)c1O
InChIInChI=1S/C29H32F2N4O3/c30-10-1-11-32-18-24(17-27-28(36)29(37)34-20-33-27)25-9-8-22(16-26(25)31)5-2-21-3-6-23(7-4-21)19-35-12-14-38-15-13-35/h3-4,6-9,16,20,24,32,36H,1,10-15,17-19H2,(H,33,34,37)/t24-/m1/s1
InChIKeyDZTCFPJFWLOPJK-XMMPIXPASA-N
MW522.60 g/mol
LogP3.12
Rot. Bonds10

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

4-[(2S)-2-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(3-fluoropropylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one (PubChem CID 146447417) has the molecular formula C29H32F2N4O3 and a molecular weight of 522.60 g/mol. Its IUPAC name is 4-[(2S)-2-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(3-fluoropropylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2S)-2-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(3-fluoropropylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one
PubChem CID146447417
Molecular FormulaC29H32F2N4O3
Molecular Weight522.60 g/mol
Exact Mass522.24
IUPAC Name4-[(2S)-2-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(3-fluoropropylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(C[C@H](CNCCCF)c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2F)c1O
InChIInChI=1S/C29H32F2N4O3/c30-10-1-11-32-18-24(17-27-28(36)29(37)34-20-33-27)25-9-8-22(16-26(25)31)5-2-21-3-6-23(7-4-21)19-35-12-14-38-15-13-35/h3-4,6-9,16,20,24,32,36H,1,10-15,17-19H2,(H,33,34,37)/t24-/m1/s1
InChIKeyDZTCFPJFWLOPJK-XMMPIXPASA-N
XLogP3.12
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 53.12
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-[(2S)-2-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(3-fluoropropylamino)propyl]-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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(3-fluoropropylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 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) is 4-[(2S)-2-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(3-fluoropropylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2S)-2-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(3-fluoropropylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2S)-2-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(3-fluoropropylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one is O=c1[nH]cnc(C[C@H](CNCCCF)c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2F)c1O.
What is the InChIKey of 4-[(2S)-2-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(3-fluoropropylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one?
The InChIKey is DZTCFPJFWLOPJK-XMMPIXPASA-N. The full InChI is InChI=1S/C29H32F2N4O3/c30-10-1-11-32-18-24(17-27-28(36)29(37)34-20-33-27)25-9-8-22(16-26(25)31)5-2-21-3-6-23(7-4-21)19-35-12-14-38-15-13-35/h3-4,6-9,16,20,24,32,36H,1,10-15,17-19H2,(H,33,34,37)/t24-/m1/s1.
What are the key properties of 4-[(2S)-2-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(3-fluoropropylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one?
4-[(2S)-2-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(3-fluoropropylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one has a molecular weight of 522.60 g/mol, XLogP of 3.12, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(3-fluoropropylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 146447417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).