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

C25H33ClN4O4 — CID 118919524

IUPAC2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-cyclobutylpropanamide
SMILESCC(C(=O)NC1CCC1)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(C)O)c3Cl)C2)cc1
InChIInChI=1S/C25H33ClN4O4/c1-16(23(31)29-18-5-4-6-18)17-7-9-19(10-8-17)34-20-11-12-30(13-20)22-21(26)24(28-15-27-22)33-14-25(2,3)32/h7-10,15-16,18,20,32H,4-6,11-14H2,1-3H3,(H,29,31)/t16?,20-/m1/s1
InChIKeyDXXYORLLQYJLIO-OTOKDRCRSA-N
MW489.02 g/mol
LogP3.71
Rot. Bonds9

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

2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-cyclobutylpropanamide (PubChem CID 118919524) has the molecular formula C25H33ClN4O4 and a molecular weight of 489.02 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-cyclobutylpropanamide.

Molecular Properties

Compound Name2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-cyclobutylpropanamide
PubChem CID118919524
Molecular FormulaC25H33ClN4O4
Molecular Weight489.02 g/mol
Exact Mass488.22
IUPAC Name2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-cyclobutylpropanamide
SMILESCC(C(=O)NC1CCC1)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(C)O)c3Cl)C2)cc1
InChIInChI=1S/C25H33ClN4O4/c1-16(23(31)29-18-5-4-6-18)17-7-9-19(10-8-17)34-20-11-12-30(13-20)22-21(26)24(28-15-27-22)33-14-25(2,3)32/h7-10,15-16,18,20,32H,4-6,11-14H2,1-3H3,(H,29,31)/t16?,20-/m1/s1
InChIKeyDXXYORLLQYJLIO-OTOKDRCRSA-N
XLogP3.71
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.02
LogP ≤ 53.71
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-cyclobutylpropanamide?
The IUPAC name of 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-cyclobutylpropanamide (CID 118919524) is 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-cyclobutylpropanamide.
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-cyclobutylpropanamide?
The canonical SMILES for 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-cyclobutylpropanamide is CC(C(=O)NC1CCC1)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-cyclobutylpropanamide?
The InChIKey is DXXYORLLQYJLIO-OTOKDRCRSA-N. The full InChI is InChI=1S/C25H33ClN4O4/c1-16(23(31)29-18-5-4-6-18)17-7-9-19(10-8-17)34-20-11-12-30(13-20)22-21(26)24(28-15-27-22)33-14-25(2,3)32/h7-10,15-16,18,20,32H,4-6,11-14H2,1-3H3,(H,29,31)/t16?,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]-N-cyclobutylpropanamide?
2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-cyclobutylpropanamide has a molecular weight of 489.02 g/mol, XLogP of 3.71, 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-cyclobutylpropanamide is sourced from PubChem (CID 118919524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).