[2-[2-[6-[2-[2-(carbamoylamino)phenyl]ethynyl]-4-(dimethylamino)-2-pyridinyl]ethynyl]phenyl]urea

C25H22N6O2 — CID 118565687

IUPAC[2-[2-[6-[2-[2-(carbamoylamino)phenyl]ethynyl]-4-(dimethylamino)-2-pyridinyl]ethynyl]phenyl]urea
SMILESCN(C)c1cc(C#Cc2ccccc2NC(N)=O)nc(C#Cc2ccccc2NC(N)=O)c1
InChIInChI=1S/C25H22N6O2/c1-31(2)21-15-19(13-11-17-7-3-5-9-22(17)29-24(26)32)28-20(16-21)14-12-18-8-4-6-10-23(18)30-25(27)33/h3-10,15-16H,1-2H3,(H3,26,29,32)(H3,27,30,33)
InChIKeyTWJGWRMBCPEBGR-UHFFFAOYSA-N
MW438.49 g/mol
LogP2.93
Rot. Bonds3

About [2-[2-[6-[2-[2-(carbamoylamino)phenyl]ethynyl]-4-(dimethylamino)-2-pyridinyl]ethynyl]phenyl]urea

[2-[2-[6-[2-[2-(carbamoylamino)phenyl]ethynyl]-4-(dimethylamino)-2-pyridinyl]ethynyl]phenyl]urea (PubChem CID 118565687) has the molecular formula C25H22N6O2 and a molecular weight of 438.49 g/mol. Its IUPAC name is [2-[2-[6-[2-[2-(carbamoylamino)phenyl]ethynyl]-4-(dimethylamino)-2-pyridinyl]ethynyl]phenyl]urea.

Molecular Properties

Compound Name[2-[2-[6-[2-[2-(carbamoylamino)phenyl]ethynyl]-4-(dimethylamino)-2-pyridinyl]ethynyl]phenyl]urea
PubChem CID118565687
Molecular FormulaC25H22N6O2
Molecular Weight438.49 g/mol
Exact Mass438.18
IUPAC Name[2-[2-[6-[2-[2-(carbamoylamino)phenyl]ethynyl]-4-(dimethylamino)-2-pyridinyl]ethynyl]phenyl]urea
SMILESCN(C)c1cc(C#Cc2ccccc2NC(N)=O)nc(C#Cc2ccccc2NC(N)=O)c1
InChIInChI=1S/C25H22N6O2/c1-31(2)21-15-19(13-11-17-7-3-5-9-22(17)29-24(26)32)28-20(16-21)14-12-18-8-4-6-10-23(18)30-25(27)33/h3-10,15-16H,1-2H3,(H3,26,29,32)(H3,27,30,33)
InChIKeyTWJGWRMBCPEBGR-UHFFFAOYSA-N
XLogP2.93
TPSA126.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-[6-[2-[2-(carbamoylamino)phenyl]ethynyl]-4-[2-(dimethylamino)ethoxy]-2-pyridinyl]ethynyl]phenyl]formamide
CID 123501768
[2-(2-trimethylsilylethynyl)phenyl]urea
CID 11299239
[2-[2-(2-chlorophenyl)ethynyl]phenyl]urea
CID 102421209
[2-[2-(4-methoxyphenyl)ethynyl]phenyl]urea
CID 102421213
[2-(3-hydroxyprop-1-ynyl)phenyl]urea
CID 60803594
(2-cyanophenyl)urea
CID 13155570
[2-[(5-amino-1-phenylpyrazol-1-ium-4-ylidene)amino]-5-(dimethylamino)phenyl]urea
CID 69221427
1-methyl-3-[2-(2-phenylethynyl)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]urea
CID 71920484
N-[2-[2-[2-[(2,2-diphenylacetyl)amino]phenyl]ethynyl]phenyl]-2,2-diphenylacetamide
CID 2247470
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[2-[4-(dimethylamino)-6-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]phenyl]ethynyl]-2-pyridinyl]ethynyl]benzoate
CID 101344199
(2-methylphenyl)urea;phosphane
CID 175888509
2,2-diphenyl-N-[2-(2-trimethylsilylethynyl)phenyl]acetamide
CID 10738761

Frequently Asked Questions

What is the IUPAC name of [2-[2-[6-[2-[2-(carbamoylamino)phenyl]ethynyl]-4-(dimethylamino)-2-pyridinyl]ethynyl]phenyl]urea?
The IUPAC name of [2-[2-[6-[2-[2-(carbamoylamino)phenyl]ethynyl]-4-(dimethylamino)-2-pyridinyl]ethynyl]phenyl]urea (CID 118565687) is [2-[2-[6-[2-[2-(carbamoylamino)phenyl]ethynyl]-4-(dimethylamino)-2-pyridinyl]ethynyl]phenyl]urea.
What is the SMILES notation for [2-[2-[6-[2-[2-(carbamoylamino)phenyl]ethynyl]-4-(dimethylamino)-2-pyridinyl]ethynyl]phenyl]urea?
The canonical SMILES for [2-[2-[6-[2-[2-(carbamoylamino)phenyl]ethynyl]-4-(dimethylamino)-2-pyridinyl]ethynyl]phenyl]urea is CN(C)c1cc(C#Cc2ccccc2NC(N)=O)nc(C#Cc2ccccc2NC(N)=O)c1.
What is the InChIKey of [2-[2-[6-[2-[2-(carbamoylamino)phenyl]ethynyl]-4-(dimethylamino)-2-pyridinyl]ethynyl]phenyl]urea?
The InChIKey is TWJGWRMBCPEBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2/c1-31(2)21-15-19(13-11-17-7-3-5-9-22(17)29-24(26)32)28-20(16-21)14-12-18-8-4-6-10-23(18)30-25(27)33/h3-10,15-16H,1-2H3,(H3,26,29,32)(H3,27,30,33).
What are the key properties of [2-[2-[6-[2-[2-(carbamoylamino)phenyl]ethynyl]-4-(dimethylamino)-2-pyridinyl]ethynyl]phenyl]urea?
[2-[2-[6-[2-[2-(carbamoylamino)phenyl]ethynyl]-4-(dimethylamino)-2-pyridinyl]ethynyl]phenyl]urea has a molecular weight of 438.49 g/mol, XLogP of 2.93, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[6-[2-[2-(carbamoylamino)phenyl]ethynyl]-4-(dimethylamino)-2-pyridinyl]ethynyl]phenyl]urea is sourced from PubChem (CID 118565687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).