1-[(2S)-3-[5,6-bis(phenylmethoxy)pyrimidin-4-yl]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]azetidine-3-carbonitrile;1-[(2S)-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]azetidine-3-carbonitrile

C74H74N10O6 — CID 159384643

IUPAC1-[(2S)-3-[5,6-bis(phenylmethoxy)pyrimidin-4-yl]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]azetidine-3-carbonitrile;1-[(2S)-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]azetidine-3-carbonitrile
SMILESN#CC1CN(C[C@@H](Cc2nc[nH]c(=O)c2O)c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)C1.N#CC1CN(C[C@@H](Cc2ncnc(OCc3ccccc3)c2OCc2ccccc2)c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)C1
InChIInChI=1S/C44H43N5O3.C30H31N5O3/c45-26-39-28-49(29-39)30-41(40-19-17-35(18-20-40)12-11-34-13-15-36(16-14-34)27-48-21-23-50-24-22-48)25-42-43(51-31-37-7-3-1-4-8-37)44(47-33-46-42)52-32-38-9-5-2-6-10-38;31-16-25-18-35(19-25)20-27(15-28-29(36)30(37)33-21-32-28)26-9-7-23(8-10-26)2-1-22-3-5-24(6-4-22)17-34-11-13-38-14-12-34/h1-10,13-20,33,39,41H,21-25,27-32H2;3-10,21,25,27,36H,11-15,17-20H2,(H,32,33,37)/t41-;27-/m11/s1
InChIKeyLLINOGYZVDLHPK-GJYFBCAESA-N
MW1199.47 g/mol
LogP9.14
Rot. Bonds20

About 1-[(2S)-3-[5,6-bis(phenylmethoxy)pyrimidin-4-yl]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]azetidine-3-carbonitrile;1-[(2S)-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]azetidine-3-carbonitrile

1-[(2S)-3-[5,6-bis(phenylmethoxy)pyrimidin-4-yl]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]azetidine-3-carbonitrile;1-[(2S)-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]azetidine-3-carbonitrile (PubChem CID 159384643) has the molecular formula C74H74N10O6 and a molecular weight of 1199.47 g/mol. Its IUPAC name is 1-[(2S)-3-[5,6-bis(phenylmethoxy)pyrimidin-4-yl]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]azetidine-3-carbonitrile;1-[(2S)-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name1-[(2S)-3-[5,6-bis(phenylmethoxy)pyrimidin-4-yl]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]azetidine-3-carbonitrile;1-[(2S)-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]azetidine-3-carbonitrile
PubChem CID159384643
Molecular FormulaC74H74N10O6
Molecular Weight1199.47 g/mol
Exact Mass1198.58
IUPAC Name1-[(2S)-3-[5,6-bis(phenylmethoxy)pyrimidin-4-yl]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]azetidine-3-carbonitrile;1-[(2S)-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]azetidine-3-carbonitrile
SMILESN#CC1CN(C[C@@H](Cc2nc[nH]c(=O)c2O)c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)C1.N#CC1CN(C[C@@H](Cc2ncnc(OCc3ccccc3)c2OCc2ccccc2)c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)C1
InChIInChI=1S/C44H43N5O3.C30H31N5O3/c45-26-39-28-49(29-39)30-41(40-19-17-35(18-20-40)12-11-34-13-15-36(16-14-34)27-48-21-23-50-24-22-48)25-42-43(51-31-37-7-3-1-4-8-37)44(47-33-46-42)52-32-38-9-5-2-6-10-38;31-16-25-18-35(19-25)20-27(15-28-29(36)30(37)33-21-32-28)26-9-7-23(8-10-26)2-1-22-3-5-24(6-4-22)17-34-11-13-38-14-12-34/h1-10,13-20,33,39,41H,21-25,27-32H2;3-10,21,25,27,36H,11-15,17-20H2,(H,32,33,37)/t41-;27-/m11/s1
InChIKeyLLINOGYZVDLHPK-GJYFBCAESA-N
XLogP9.14
TPSA189.22 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001199.47
LogP ≤ 59.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-[(2S)-3-[5,6-bis(phenylmethoxy)pyrimidin-4-yl]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]azetidine-3-carbonitrile;1-[(2S)-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]azetidine-3-carbonitrile with MolForge

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Related Compounds

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
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
(3S)-1-[[4-[2-[4-[1-(3-cyanoazetidin-1-yl)-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propan-2-yl]phenyl]ethynyl]phenyl]methyl]pyrrolidine-3-carbonitrile
CID 146447085
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-[(2S)-3-[cyclopropyl(methyl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
CID 146447269
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-[(3-fluorocyclobutyl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
CID 146447225
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)-3-(3-fluoroazetidin-1-yl)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
CID 146447071
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-[2-(3-fluoropropylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]-5-hydroxy-1H-pyrimidin-6-one
CID 146447182

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-[5,6-bis(phenylmethoxy)pyrimidin-4-yl]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]azetidine-3-carbonitrile;1-[(2S)-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]azetidine-3-carbonitrile?
The IUPAC name of 1-[(2S)-3-[5,6-bis(phenylmethoxy)pyrimidin-4-yl]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]azetidine-3-carbonitrile;1-[(2S)-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]azetidine-3-carbonitrile (CID 159384643) is 1-[(2S)-3-[5,6-bis(phenylmethoxy)pyrimidin-4-yl]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]azetidine-3-carbonitrile;1-[(2S)-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]azetidine-3-carbonitrile.
What is the SMILES notation for 1-[(2S)-3-[5,6-bis(phenylmethoxy)pyrimidin-4-yl]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]azetidine-3-carbonitrile;1-[(2S)-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]azetidine-3-carbonitrile?
The canonical SMILES for 1-[(2S)-3-[5,6-bis(phenylmethoxy)pyrimidin-4-yl]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]azetidine-3-carbonitrile;1-[(2S)-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]azetidine-3-carbonitrile is N#CC1CN(C[C@@H](Cc2nc[nH]c(=O)c2O)c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)C1.N#CC1CN(C[C@@H](Cc2ncnc(OCc3ccccc3)c2OCc2ccccc2)c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)C1.
What is the InChIKey of 1-[(2S)-3-[5,6-bis(phenylmethoxy)pyrimidin-4-yl]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]azetidine-3-carbonitrile;1-[(2S)-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]azetidine-3-carbonitrile?
The InChIKey is LLINOGYZVDLHPK-GJYFBCAESA-N. The full InChI is InChI=1S/C44H43N5O3.C30H31N5O3/c45-26-39-28-49(29-39)30-41(40-19-17-35(18-20-40)12-11-34-13-15-36(16-14-34)27-48-21-23-50-24-22-48)25-42-43(51-31-37-7-3-1-4-8-37)44(47-33-46-42)52-32-38-9-5-2-6-10-38;31-16-25-18-35(19-25)20-27(15-28-29(36)30(37)33-21-32-28)26-9-7-23(8-10-26)2-1-22-3-5-24(6-4-22)17-34-11-13-38-14-12-34/h1-10,13-20,33,39,41H,21-25,27-32H2;3-10,21,25,27,36H,11-15,17-20H2,(H,32,33,37)/t41-;27-/m11/s1.
What are the key properties of 1-[(2S)-3-[5,6-bis(phenylmethoxy)pyrimidin-4-yl]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]azetidine-3-carbonitrile;1-[(2S)-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]azetidine-3-carbonitrile?
1-[(2S)-3-[5,6-bis(phenylmethoxy)pyrimidin-4-yl]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]azetidine-3-carbonitrile;1-[(2S)-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]azetidine-3-carbonitrile has a molecular weight of 1199.47 g/mol, XLogP of 9.14, 20 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-[5,6-bis(phenylmethoxy)pyrimidin-4-yl]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]azetidine-3-carbonitrile;1-[(2S)-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]azetidine-3-carbonitrile is sourced from PubChem (CID 159384643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).