1-[[4-[[2-(2-aminopropanoyl)-4-pyridinyl]oxy]phenyl]methyl]-3-(4-chloro-5-methyl-2-morpholin-4-ylphenyl)urea

C27H30ClN5O4 — CID 66612703

IUPAC1-[[4-[[2-(2-aminopropanoyl)-4-pyridinyl]oxy]phenyl]methyl]-3-(4-chloro-5-methyl-2-morpholin-4-ylphenyl)urea
SMILESCc1cc(NC(=O)NCc2ccc(Oc3ccnc(C(=O)C(C)N)c3)cc2)c(N2CCOCC2)cc1Cl
InChIInChI=1S/C27H30ClN5O4/c1-17-13-23(25(15-22(17)28)33-9-11-36-12-10-33)32-27(35)31-16-19-3-5-20(6-4-19)37-21-7-8-30-24(14-21)26(34)18(2)29/h3-8,13-15,18H,9-12,16,29H2,1-2H3,(H2,31,32,35)
InChIKeyBXPZULDNFHZRIQ-UHFFFAOYSA-N
MW524.02 g/mol
LogP4.52
Rot. Bonds8

About 1-[[4-[[2-(2-aminopropanoyl)-4-pyridinyl]oxy]phenyl]methyl]-3-(4-chloro-5-methyl-2-morpholin-4-ylphenyl)urea

1-[[4-[[2-(2-aminopropanoyl)-4-pyridinyl]oxy]phenyl]methyl]-3-(4-chloro-5-methyl-2-morpholin-4-ylphenyl)urea (PubChem CID 66612703) has the molecular formula C27H30ClN5O4 and a molecular weight of 524.02 g/mol. Its IUPAC name is 1-[[4-[[2-(2-aminopropanoyl)-4-pyridinyl]oxy]phenyl]methyl]-3-(4-chloro-5-methyl-2-morpholin-4-ylphenyl)urea.

Molecular Properties

Compound Name1-[[4-[[2-(2-aminopropanoyl)-4-pyridinyl]oxy]phenyl]methyl]-3-(4-chloro-5-methyl-2-morpholin-4-ylphenyl)urea
PubChem CID66612703
Molecular FormulaC27H30ClN5O4
Molecular Weight524.02 g/mol
Exact Mass523.20
IUPAC Name1-[[4-[[2-(2-aminopropanoyl)-4-pyridinyl]oxy]phenyl]methyl]-3-(4-chloro-5-methyl-2-morpholin-4-ylphenyl)urea
SMILESCc1cc(NC(=O)NCc2ccc(Oc3ccnc(C(=O)C(C)N)c3)cc2)c(N2CCOCC2)cc1Cl
InChIInChI=1S/C27H30ClN5O4/c1-17-13-23(25(15-22(17)28)33-9-11-36-12-10-33)32-27(35)31-16-19-3-5-20(6-4-19)37-21-7-8-30-24(14-21)26(34)18(2)29/h3-8,13-15,18H,9-12,16,29H2,1-2H3,(H2,31,32,35)
InChIKeyBXPZULDNFHZRIQ-UHFFFAOYSA-N
XLogP4.52
TPSA118.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.02
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[2-(2-aminopropanoyl)-4-pyridinyl]oxy]phenyl]methyl]-3-(4-chloro-5-methyl-2-morpholin-4-ylphenyl)urea?
The IUPAC name of 1-[[4-[[2-(2-aminopropanoyl)-4-pyridinyl]oxy]phenyl]methyl]-3-(4-chloro-5-methyl-2-morpholin-4-ylphenyl)urea (CID 66612703) is 1-[[4-[[2-(2-aminopropanoyl)-4-pyridinyl]oxy]phenyl]methyl]-3-(4-chloro-5-methyl-2-morpholin-4-ylphenyl)urea.
What is the SMILES notation for 1-[[4-[[2-(2-aminopropanoyl)-4-pyridinyl]oxy]phenyl]methyl]-3-(4-chloro-5-methyl-2-morpholin-4-ylphenyl)urea?
The canonical SMILES for 1-[[4-[[2-(2-aminopropanoyl)-4-pyridinyl]oxy]phenyl]methyl]-3-(4-chloro-5-methyl-2-morpholin-4-ylphenyl)urea is Cc1cc(NC(=O)NCc2ccc(Oc3ccnc(C(=O)C(C)N)c3)cc2)c(N2CCOCC2)cc1Cl.
What is the InChIKey of 1-[[4-[[2-(2-aminopropanoyl)-4-pyridinyl]oxy]phenyl]methyl]-3-(4-chloro-5-methyl-2-morpholin-4-ylphenyl)urea?
The InChIKey is BXPZULDNFHZRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O4/c1-17-13-23(25(15-22(17)28)33-9-11-36-12-10-33)32-27(35)31-16-19-3-5-20(6-4-19)37-21-7-8-30-24(14-21)26(34)18(2)29/h3-8,13-15,18H,9-12,16,29H2,1-2H3,(H2,31,32,35).
What are the key properties of 1-[[4-[[2-(2-aminopropanoyl)-4-pyridinyl]oxy]phenyl]methyl]-3-(4-chloro-5-methyl-2-morpholin-4-ylphenyl)urea?
1-[[4-[[2-(2-aminopropanoyl)-4-pyridinyl]oxy]phenyl]methyl]-3-(4-chloro-5-methyl-2-morpholin-4-ylphenyl)urea has a molecular weight of 524.02 g/mol, XLogP of 4.52, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[2-(2-aminopropanoyl)-4-pyridinyl]oxy]phenyl]methyl]-3-(4-chloro-5-methyl-2-morpholin-4-ylphenyl)urea is sourced from PubChem (CID 66612703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).