N-[3-[5-chloro-2-(2-methoxy-4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]oxyphenyl]propanamide

C24H26ClN5O3 — CID 164617443

IUPACN-[3-[5-chloro-2-(2-methoxy-4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]oxyphenyl]propanamide
SMILESCCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCCC4)cc3OC)ncc2Cl)c1
InChIInChI=1S/C24H26ClN5O3/c1-3-22(31)27-16-7-6-8-18(13-16)33-23-19(25)15-26-24(29-23)28-20-10-9-17(14-21(20)32-2)30-11-4-5-12-30/h6-10,13-15H,3-5,11-12H2,1-2H3,(H,27,31)(H,26,28,29)
InChIKeyATAURIRFONXQJB-UHFFFAOYSA-N
MW467.96 g/mol
LogP5.62
Rot. Bonds8

About N-[3-[5-chloro-2-(2-methoxy-4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]oxyphenyl]propanamide

N-[3-[5-chloro-2-(2-methoxy-4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]oxyphenyl]propanamide (PubChem CID 164617443) has the molecular formula C24H26ClN5O3 and a molecular weight of 467.96 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(2-methoxy-4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]oxyphenyl]propanamide.

Molecular Properties

Compound NameN-[3-[5-chloro-2-(2-methoxy-4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]oxyphenyl]propanamide
PubChem CID164617443
Molecular FormulaC24H26ClN5O3
Molecular Weight467.96 g/mol
Exact Mass467.17
IUPAC NameN-[3-[5-chloro-2-(2-methoxy-4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]oxyphenyl]propanamide
SMILESCCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCCC4)cc3OC)ncc2Cl)c1
InChIInChI=1S/C24H26ClN5O3/c1-3-22(31)27-16-7-6-8-18(13-16)33-23-19(25)15-26-24(29-23)28-20-10-9-17(14-21(20)32-2)30-11-4-5-12-30/h6-10,13-15H,3-5,11-12H2,1-2H3,(H,27,31)(H,26,28,29)
InChIKeyATAURIRFONXQJB-UHFFFAOYSA-N
XLogP5.62
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.96
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-(2-methoxy-4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]oxyphenyl]propanamide?
The IUPAC name of N-[3-[5-chloro-2-(2-methoxy-4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]oxyphenyl]propanamide (CID 164617443) is N-[3-[5-chloro-2-(2-methoxy-4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]oxyphenyl]propanamide.
What is the SMILES notation for N-[3-[5-chloro-2-(2-methoxy-4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]oxyphenyl]propanamide?
The canonical SMILES for N-[3-[5-chloro-2-(2-methoxy-4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]oxyphenyl]propanamide is CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCCC4)cc3OC)ncc2Cl)c1.
What is the InChIKey of N-[3-[5-chloro-2-(2-methoxy-4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]oxyphenyl]propanamide?
The InChIKey is ATAURIRFONXQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O3/c1-3-22(31)27-16-7-6-8-18(13-16)33-23-19(25)15-26-24(29-23)28-20-10-9-17(14-21(20)32-2)30-11-4-5-12-30/h6-10,13-15H,3-5,11-12H2,1-2H3,(H,27,31)(H,26,28,29).
What are the key properties of N-[3-[5-chloro-2-(2-methoxy-4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]oxyphenyl]propanamide?
N-[3-[5-chloro-2-(2-methoxy-4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]oxyphenyl]propanamide has a molecular weight of 467.96 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-chloro-2-(2-methoxy-4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]oxyphenyl]propanamide is sourced from PubChem (CID 164617443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).