2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-cyclopropylpropanamide

C24H31ClN4O4 — CID 86764592

IUPAC2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-cyclopropylpropanamide
SMILESCC(C(=O)NC1CC1)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(C)O)c3Cl)C2)cc1
InChIInChI=1S/C24H31ClN4O4/c1-15(22(30)28-17-6-7-17)16-4-8-18(9-5-16)33-19-10-11-29(12-19)21-20(25)23(27-14-26-21)32-13-24(2,3)31/h4-5,8-9,14-15,17,19,31H,6-7,10-13H2,1-3H3,(H,28,30)/t15?,19-/m1/s1
InChIKeyLVJXWERRPFXOPG-XCWJXAQQSA-N
MW474.99 g/mol
LogP3.32
Rot. Bonds9

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

2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-cyclopropylpropanamide (PubChem CID 86764592) has the molecular formula C24H31ClN4O4 and a molecular weight of 474.99 g/mol. Its IUPAC name is 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-cyclopropylpropanamide.

Molecular Properties

Compound Name2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-cyclopropylpropanamide
PubChem CID86764592
Molecular FormulaC24H31ClN4O4
Molecular Weight474.99 g/mol
Exact Mass474.20
IUPAC Name2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-cyclopropylpropanamide
SMILESCC(C(=O)NC1CC1)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(C)O)c3Cl)C2)cc1
InChIInChI=1S/C24H31ClN4O4/c1-15(22(30)28-17-6-7-17)16-4-8-18(9-5-16)33-19-10-11-29(12-19)21-20(25)23(27-14-26-21)32-13-24(2,3)31/h4-5,8-9,14-15,17,19,31H,6-7,10-13H2,1-3H3,(H,28,30)/t15?,19-/m1/s1
InChIKeyLVJXWERRPFXOPG-XCWJXAQQSA-N
XLogP3.32
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.99
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]-N-cyclopropylpropanamide?
The IUPAC name of 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-cyclopropylpropanamide (CID 86764592) is 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-cyclopropylpropanamide.
What is the SMILES notation for 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-cyclopropylpropanamide?
The canonical SMILES for 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-cyclopropylpropanamide is CC(C(=O)NC1CC1)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]-N-cyclopropylpropanamide?
The InChIKey is LVJXWERRPFXOPG-XCWJXAQQSA-N. The full InChI is InChI=1S/C24H31ClN4O4/c1-15(22(30)28-17-6-7-17)16-4-8-18(9-5-16)33-19-10-11-29(12-19)21-20(25)23(27-14-26-21)32-13-24(2,3)31/h4-5,8-9,14-15,17,19,31H,6-7,10-13H2,1-3H3,(H,28,30)/t15?,19-/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]-N-cyclopropylpropanamide?
2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-cyclopropylpropanamide has a molecular weight of 474.99 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 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]-N-cyclopropylpropanamide is sourced from PubChem (CID 86764592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).