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

C25H33ClN4O4 — CID 154008269

IUPAC2-[4-[[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]methoxy]phenyl]-N-cyclopropylpropanamide
SMILESCC(C(=O)NC1CC1)c1ccc(OCC2CCN(c3ncnc(OCC(C)(C)O)c3Cl)C2)cc1
InChIInChI=1S/C25H33ClN4O4/c1-16(23(31)29-19-6-7-19)18-4-8-20(9-5-18)33-13-17-10-11-30(12-17)22-21(26)24(28-15-27-22)34-14-25(2,3)32/h4-5,8-9,15-17,19,32H,6-7,10-14H2,1-3H3,(H,29,31)
InChIKeyXMFUCOHHLSFRQH-UHFFFAOYSA-N
MW489.02 g/mol
LogP3.57
Rot. Bonds10

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

2-[4-[[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]methoxy]phenyl]-N-cyclopropylpropanamide (PubChem CID 154008269) has the molecular formula C25H33ClN4O4 and a molecular weight of 489.02 g/mol. Its IUPAC name is 2-[4-[[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]methoxy]phenyl]-N-cyclopropylpropanamide.

Molecular Properties

Compound Name2-[4-[[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]methoxy]phenyl]-N-cyclopropylpropanamide
PubChem CID154008269
Molecular FormulaC25H33ClN4O4
Molecular Weight489.02 g/mol
Exact Mass488.22
IUPAC Name2-[4-[[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]methoxy]phenyl]-N-cyclopropylpropanamide
SMILESCC(C(=O)NC1CC1)c1ccc(OCC2CCN(c3ncnc(OCC(C)(C)O)c3Cl)C2)cc1
InChIInChI=1S/C25H33ClN4O4/c1-16(23(31)29-19-6-7-19)18-4-8-20(9-5-18)33-13-17-10-11-30(12-17)22-21(26)24(28-15-27-22)34-14-25(2,3)32/h4-5,8-9,15-17,19,32H,6-7,10-14H2,1-3H3,(H,29,31)
InChIKeyXMFUCOHHLSFRQH-UHFFFAOYSA-N
XLogP3.57
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
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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Related Compounds

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-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]heptan-3-one
CID 160874067
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
2-[4-[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-6-fluorohexan-3-one
CID 161326856
2-[4-[1-[5-chloro-6-(2-hydroxypropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(oxan-4-yl)propanamide
CID 134372171
2-[4-[1-[5-chloro-6-(2-hydroxypropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-propan-2-ylpropanamide
CID 134372107
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
2-[4-[[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]methoxy]phenyl]-N-(2-methylcyclopropyl)propanamide
CID 162569540
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-(2,2-difluoroethyl)-2-(4-methylphenyl)propanamide;4-(2,2-difluoropropoxy)-5-fluoro-6-(3-methylpyrrolidin-1-yl)pyrimidine
CID 144745072

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]methoxy]phenyl]-N-cyclopropylpropanamide?
The IUPAC name of 2-[4-[[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]methoxy]phenyl]-N-cyclopropylpropanamide (CID 154008269) is 2-[4-[[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]methoxy]phenyl]-N-cyclopropylpropanamide.
What is the SMILES notation for 2-[4-[[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]methoxy]phenyl]-N-cyclopropylpropanamide?
The canonical SMILES for 2-[4-[[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]methoxy]phenyl]-N-cyclopropylpropanamide is CC(C(=O)NC1CC1)c1ccc(OCC2CCN(c3ncnc(OCC(C)(C)O)c3Cl)C2)cc1.
What is the InChIKey of 2-[4-[[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]methoxy]phenyl]-N-cyclopropylpropanamide?
The InChIKey is XMFUCOHHLSFRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O4/c1-16(23(31)29-19-6-7-19)18-4-8-20(9-5-18)33-13-17-10-11-30(12-17)22-21(26)24(28-15-27-22)34-14-25(2,3)32/h4-5,8-9,15-17,19,32H,6-7,10-14H2,1-3H3,(H,29,31).
What are the key properties of 2-[4-[[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]methoxy]phenyl]-N-cyclopropylpropanamide?
2-[4-[[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]methoxy]phenyl]-N-cyclopropylpropanamide has a molecular weight of 489.02 g/mol, XLogP of 3.57, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]methoxy]phenyl]-N-cyclopropylpropanamide is sourced from PubChem (CID 154008269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).