1-(4-cyanophenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea

C28H25N5O2 — CID 22217756

IUPAC1-(4-cyanophenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
SMILESN#Cc1ccc(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc1
InChIInChI=1S/C28H25N5O2/c29-17-20-5-8-22(9-6-20)31-28(34)32-27-12-11-24(25-3-1-2-4-26(25)27)21-7-10-23(30-18-21)19-33-13-15-35-16-14-33/h1-12,18H,13-16,19H2,(H2,31,32,34)
InChIKeyBOKYQOSMBRSLII-UHFFFAOYSA-N
MW463.54 g/mol
LogP5.25
Rot. Bonds5

About 1-(4-cyanophenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea

1-(4-cyanophenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (PubChem CID 22217756) has the molecular formula C28H25N5O2 and a molecular weight of 463.54 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
PubChem CID22217756
Molecular FormulaC28H25N5O2
Molecular Weight463.54 g/mol
Exact Mass463.20
IUPAC Name1-(4-cyanophenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
SMILESN#Cc1ccc(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc1
InChIInChI=1S/C28H25N5O2/c29-17-20-5-8-22(9-6-20)31-28(34)32-27-12-11-24(25-3-1-2-4-26(25)27)21-7-10-23(30-18-21)19-33-13-15-35-16-14-33/h1-12,18H,13-16,19H2,(H2,31,32,34)
InChIKeyBOKYQOSMBRSLII-UHFFFAOYSA-N
XLogP5.25
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.54
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]-3-(2,4,5-trimethylphenyl)urea
CID 22217789
1-[2-(4-tert-butylphenyl)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
CID 10312064
1-(3,4-dimethylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea;1-(3-iodophenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
CID 160763698
1-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
CID 10207644
1-(2,5-diethoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
CID 22218068
4-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzoic acid
CID 22217980
1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
CID 22217837
1-(2,3-difluoro-4-methoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
CID 174370055
3-ethoxycarbonyl-5-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzoic acid
CID 68908757
1-(2-methoxy-4-nitrophenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
CID 22217909
1-(2-ethoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea;1-(3-ethylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
CID 162244090
1-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
CID 174383295

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The IUPAC name of 1-(4-cyanophenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (CID 22217756) is 1-(4-cyanophenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The canonical SMILES for 1-(4-cyanophenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is N#Cc1ccc(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The InChIKey is BOKYQOSMBRSLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O2/c29-17-20-5-8-22(9-6-20)31-28(34)32-27-12-11-24(25-3-1-2-4-26(25)27)21-7-10-23(30-18-21)19-33-13-15-35-16-14-33/h1-12,18H,13-16,19H2,(H2,31,32,34).
What are the key properties of 1-(4-cyanophenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
1-(4-cyanophenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea has a molecular weight of 463.54 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is sourced from PubChem (CID 22217756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).