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

C25H33ClN4O4 — CID 86764698

IUPAC2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2-methylcyclopropyl)propanamide
SMILESCC(C(=O)NC1CC1C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(C)O)c3Cl)C2)cc1
InChIInChI=1S/C25H33ClN4O4/c1-15-11-20(15)29-23(31)16(2)17-5-7-18(8-6-17)34-19-9-10-30(12-19)22-21(26)24(28-14-27-22)33-13-25(3,4)32/h5-8,14-16,19-20,32H,9-13H2,1-4H3,(H,29,31)/t15?,16?,19-,20?/m1/s1
InChIKeyHPFRHOLVXNWLMP-VYJHHOQDSA-N
MW489.02 g/mol
LogP3.57
Rot. Bonds9

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

2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2-methylcyclopropyl)propanamide (PubChem CID 86764698) 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-(2-methylcyclopropyl)propanamide.

Molecular Properties

Compound Name2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2-methylcyclopropyl)propanamide
PubChem CID86764698
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-(2-methylcyclopropyl)propanamide
SMILESCC(C(=O)NC1CC1C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(C)O)c3Cl)C2)cc1
InChIInChI=1S/C25H33ClN4O4/c1-15-11-20(15)29-23(31)16(2)17-5-7-18(8-6-17)34-19-9-10-30(12-19)22-21(26)24(28-14-27-22)33-13-25(3,4)32/h5-8,14-16,19-20,32H,9-13H2,1-4H3,(H,29,31)/t15?,16?,19-,20?/m1/s1
InChIKeyHPFRHOLVXNWLMP-VYJHHOQDSA-N
XLogP3.57
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 ≤ 53.57
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-(2-methylcyclopropyl)propanamide?
The IUPAC name of 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2-methylcyclopropyl)propanamide (CID 86764698) is 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2-methylcyclopropyl)propanamide.
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-(2-methylcyclopropyl)propanamide?
The canonical SMILES for 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2-methylcyclopropyl)propanamide is CC(C(=O)NC1CC1C)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-(2-methylcyclopropyl)propanamide?
The InChIKey is HPFRHOLVXNWLMP-VYJHHOQDSA-N. The full InChI is InChI=1S/C25H33ClN4O4/c1-15-11-20(15)29-23(31)16(2)17-5-7-18(8-6-17)34-19-9-10-30(12-19)22-21(26)24(28-14-27-22)33-13-25(3,4)32/h5-8,14-16,19-20,32H,9-13H2,1-4H3,(H,29,31)/t15?,16?,19-,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-(2-methylcyclopropyl)propanamide?
2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2-methylcyclopropyl)propanamide has a molecular weight of 489.02 g/mol, XLogP of 3.57, 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-(2-methylcyclopropyl)propanamide is sourced from PubChem (CID 86764698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).