2-[4-[1-[5-chloro-6-(2-hydroxypropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(oxan-4-yl)propanamide

C25H33ClN4O5 — CID 134372171

IUPAC2-[4-[1-[5-chloro-6-(2-hydroxypropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(oxan-4-yl)propanamide
SMILESCC(O)COc1ncnc(N2CCC(Oc3ccc(C(C)C(=O)NC4CCOCC4)cc3)C2)c1Cl
InChIInChI=1S/C25H33ClN4O5/c1-16(31)14-34-25-22(26)23(27-15-28-25)30-10-7-21(13-30)35-20-5-3-18(4-6-20)17(2)24(32)29-19-8-11-33-12-9-19/h3-6,15-17,19,21,31H,7-14H2,1-2H3,(H,29,32)
InChIKeyYNAVXAWCLZKMOW-UHFFFAOYSA-N
MW505.02 g/mol
LogP2.95
Rot. Bonds9

About 2-[4-[1-[5-chloro-6-(2-hydroxypropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(oxan-4-yl)propanamide

2-[4-[1-[5-chloro-6-(2-hydroxypropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(oxan-4-yl)propanamide (PubChem CID 134372171) has the molecular formula C25H33ClN4O5 and a molecular weight of 505.02 g/mol. Its IUPAC name is 2-[4-[1-[5-chloro-6-(2-hydroxypropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(oxan-4-yl)propanamide.

Molecular Properties

Compound Name2-[4-[1-[5-chloro-6-(2-hydroxypropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(oxan-4-yl)propanamide
PubChem CID134372171
Molecular FormulaC25H33ClN4O5
Molecular Weight505.02 g/mol
Exact Mass504.21
IUPAC Name2-[4-[1-[5-chloro-6-(2-hydroxypropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(oxan-4-yl)propanamide
SMILESCC(O)COc1ncnc(N2CCC(Oc3ccc(C(C)C(=O)NC4CCOCC4)cc3)C2)c1Cl
InChIInChI=1S/C25H33ClN4O5/c1-16(31)14-34-25-22(26)23(27-15-28-25)30-10-7-21(13-30)35-20-5-3-18(4-6-20)17(2)24(32)29-19-8-11-33-12-9-19/h3-6,15-17,19,21,31H,7-14H2,1-2H3,(H,29,32)
InChIKeyYNAVXAWCLZKMOW-UHFFFAOYSA-N
XLogP2.95
TPSA106.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.02
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[5-chloro-6-(2-hydroxypropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(oxan-4-yl)propanamide?
The IUPAC name of 2-[4-[1-[5-chloro-6-(2-hydroxypropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(oxan-4-yl)propanamide (CID 134372171) is 2-[4-[1-[5-chloro-6-(2-hydroxypropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(oxan-4-yl)propanamide.
What is the SMILES notation for 2-[4-[1-[5-chloro-6-(2-hydroxypropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(oxan-4-yl)propanamide?
The canonical SMILES for 2-[4-[1-[5-chloro-6-(2-hydroxypropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(oxan-4-yl)propanamide is CC(O)COc1ncnc(N2CCC(Oc3ccc(C(C)C(=O)NC4CCOCC4)cc3)C2)c1Cl.
What is the InChIKey of 2-[4-[1-[5-chloro-6-(2-hydroxypropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(oxan-4-yl)propanamide?
The InChIKey is YNAVXAWCLZKMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O5/c1-16(31)14-34-25-22(26)23(27-15-28-25)30-10-7-21(13-30)35-20-5-3-18(4-6-20)17(2)24(32)29-19-8-11-33-12-9-19/h3-6,15-17,19,21,31H,7-14H2,1-2H3,(H,29,32).
What are the key properties of 2-[4-[1-[5-chloro-6-(2-hydroxypropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(oxan-4-yl)propanamide?
2-[4-[1-[5-chloro-6-(2-hydroxypropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(oxan-4-yl)propanamide has a molecular weight of 505.02 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[5-chloro-6-(2-hydroxypropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(oxan-4-yl)propanamide is sourced from PubChem (CID 134372171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).