4-[1-[4-[2-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethynyl]phenyl]-3-(2-fluoroethylamino)propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one

C30H35FN4O3 — CID 142470919

IUPAC4-[1-[4-[2-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethynyl]phenyl]-3-(2-fluoroethylamino)propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one
SMILESC[C@H]1CN(Cc2ccc(C#Cc3ccc(CC(CNCCF)c4nc[nH]c(=O)c4O)cc3)cc2)C[C@H](C)O1
InChIInChI=1S/C30H35FN4O3/c1-21-17-35(18-22(2)38-21)19-26-11-7-24(8-12-26)4-3-23-5-9-25(10-6-23)15-27(16-32-14-13-31)28-29(36)30(37)34-20-33-28/h5-12,20-22,27,32,36H,13-19H2,1-2H3,(H,33,34,37)/t21-,22-,27?/m0/s1
InChIKeySTAZARGPPUJKBE-BTOHDXCHSA-N
MW518.63 g/mol
LogP3.37
Rot. Bonds9

About 4-[1-[4-[2-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethynyl]phenyl]-3-(2-fluoroethylamino)propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one

4-[1-[4-[2-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethynyl]phenyl]-3-(2-fluoroethylamino)propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one (PubChem CID 142470919) has the molecular formula C30H35FN4O3 and a molecular weight of 518.63 g/mol. Its IUPAC name is 4-[1-[4-[2-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethynyl]phenyl]-3-(2-fluoroethylamino)propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-[4-[2-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethynyl]phenyl]-3-(2-fluoroethylamino)propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one
PubChem CID142470919
Molecular FormulaC30H35FN4O3
Molecular Weight518.63 g/mol
Exact Mass518.27
IUPAC Name4-[1-[4-[2-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethynyl]phenyl]-3-(2-fluoroethylamino)propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one
SMILESC[C@H]1CN(Cc2ccc(C#Cc3ccc(CC(CNCCF)c4nc[nH]c(=O)c4O)cc3)cc2)C[C@H](C)O1
InChIInChI=1S/C30H35FN4O3/c1-21-17-35(18-22(2)38-21)19-26-11-7-24(8-12-26)4-3-23-5-9-25(10-6-23)15-27(16-32-14-13-31)28-29(36)30(37)34-20-33-28/h5-12,20-22,27,32,36H,13-19H2,1-2H3,(H,33,34,37)/t21-,22-,27?/m0/s1
InChIKeySTAZARGPPUJKBE-BTOHDXCHSA-N
XLogP3.37
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.63
LogP ≤ 53.37
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[2-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethynyl]phenyl]-3-(2-fluoroethylamino)propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-[4-[2-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethynyl]phenyl]-3-(2-fluoroethylamino)propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one (CID 142470919) is 4-[1-[4-[2-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethynyl]phenyl]-3-(2-fluoroethylamino)propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-[4-[2-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethynyl]phenyl]-3-(2-fluoroethylamino)propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-[4-[2-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethynyl]phenyl]-3-(2-fluoroethylamino)propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one is C[C@H]1CN(Cc2ccc(C#Cc3ccc(CC(CNCCF)c4nc[nH]c(=O)c4O)cc3)cc2)C[C@H](C)O1.
What is the InChIKey of 4-[1-[4-[2-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethynyl]phenyl]-3-(2-fluoroethylamino)propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one?
The InChIKey is STAZARGPPUJKBE-BTOHDXCHSA-N. The full InChI is InChI=1S/C30H35FN4O3/c1-21-17-35(18-22(2)38-21)19-26-11-7-24(8-12-26)4-3-23-5-9-25(10-6-23)15-27(16-32-14-13-31)28-29(36)30(37)34-20-33-28/h5-12,20-22,27,32,36H,13-19H2,1-2H3,(H,33,34,37)/t21-,22-,27?/m0/s1.
What are the key properties of 4-[1-[4-[2-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethynyl]phenyl]-3-(2-fluoroethylamino)propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one?
4-[1-[4-[2-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethynyl]phenyl]-3-(2-fluoroethylamino)propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one has a molecular weight of 518.63 g/mol, XLogP of 3.37, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[2-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethynyl]phenyl]-3-(2-fluoroethylamino)propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 142470919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).