2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]hept-6-en-3-one

C25H32ClN3O4 — CID 158470832

IUPAC2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]hept-6-en-3-one
SMILESC=CCCC(=O)C(C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(C)O)c3Cl)C2)cc1
InChIInChI=1S/C25H32ClN3O4/c1-5-6-7-21(30)17(2)18-8-10-19(11-9-18)33-20-12-13-29(14-20)23-22(26)24(28-16-27-23)32-15-25(3,4)31/h5,8-11,16-17,20,31H,1,6-7,12-15H2,2-4H3/t17?,20-/m1/s1
InChIKeyHGIDXPOTBMGMLD-UUSAFJCLSA-N
MW474.00 g/mol
LogP4.58
Rot. Bonds11

About 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]hept-6-en-3-one

2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]hept-6-en-3-one (PubChem CID 158470832) has the molecular formula C25H32ClN3O4 and a molecular weight of 474.00 g/mol. Its IUPAC name is 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]hept-6-en-3-one.

Molecular Properties

Compound Name2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]hept-6-en-3-one
PubChem CID158470832
Molecular FormulaC25H32ClN3O4
Molecular Weight474.00 g/mol
Exact Mass473.21
IUPAC Name2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]hept-6-en-3-one
SMILESC=CCCC(=O)C(C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(C)O)c3Cl)C2)cc1
InChIInChI=1S/C25H32ClN3O4/c1-5-6-7-21(30)17(2)18-8-10-19(11-9-18)33-20-12-13-29(14-20)23-22(26)24(28-16-27-23)32-15-25(3,4)31/h5,8-11,16-17,20,31H,1,6-7,12-15H2,2-4H3/t17?,20-/m1/s1
InChIKeyHGIDXPOTBMGMLD-UUSAFJCLSA-N
XLogP4.58
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.00
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]heptan-3-one
CID 160874067
2-[4-[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-6-fluorohexan-3-one
CID 161326856
N-butan-2-yl-2-[4-[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]propanamide
CID 123858132
2-[4-[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-prop-2-ynylpropanamide
CID 123382122
2-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-5-methylhexan-3-one
CID 159320491
2-[4-[1-[5-chloro-6-(2-hydroxypropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-propan-2-ylpropanamide
CID 134372107
2-[4-[[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]methoxy]phenyl]-N-cyclopropylpropanamide
CID 154008269
2-[4-[1-[5-chloro-6-(2-hydroxypropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(oxan-4-yl)propanamide
CID 134372171
2-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-propan-2-ylpropanamide
CID 118919495
2-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2-fluoroethyl)propanamide
CID 118919489
N-[(1S)-1-[4-[(3R)-1-[5-methoxy-6-(2-methoxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 86303364
N-[(1S)-1-[4-[(3R)-1-[6-(butan-2-ylamino)-5-chloropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91825299

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]hept-6-en-3-one?
The IUPAC name of 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]hept-6-en-3-one (CID 158470832) is 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]hept-6-en-3-one.
What is the SMILES notation for 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]hept-6-en-3-one?
The canonical SMILES for 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]hept-6-en-3-one is C=CCCC(=O)C(C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(C)O)c3Cl)C2)cc1.
What is the InChIKey of 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]hept-6-en-3-one?
The InChIKey is HGIDXPOTBMGMLD-UUSAFJCLSA-N. The full InChI is InChI=1S/C25H32ClN3O4/c1-5-6-7-21(30)17(2)18-8-10-19(11-9-18)33-20-12-13-29(14-20)23-22(26)24(28-16-27-23)32-15-25(3,4)31/h5,8-11,16-17,20,31H,1,6-7,12-15H2,2-4H3/t17?,20-/m1/s1.
What are the key properties of 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]hept-6-en-3-one?
2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]hept-6-en-3-one has a molecular weight of 474.00 g/mol, XLogP of 4.58, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]hept-6-en-3-one is sourced from PubChem (CID 158470832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).