1-(2-hydroxyethyl)-1-[3-methyl-5-[2-[2-methyl-N-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoyl]anilino]ethoxy]phenyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea

C46H44N10O4 — CID 139519594

IUPAC1-(2-hydroxyethyl)-1-[3-methyl-5-[2-[2-methyl-N-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoyl]anilino]ethoxy]phenyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
SMILESCc1cc(OCCN(C(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2)c2ccccc2C)cc(N(CCO)C(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2)c1
InChIInChI=1S/C46H44N10O4/c1-28-21-36(55(17-19-57)45(58)53-34-13-9-32(10-14-34)41-39-30(3)24-47-43(39)51-26-49-41)23-37(22-28)60-20-18-56(38-8-6-5-7-29(38)2)46(59)54-35-15-11-33(12-16-35)42-40-31(4)25-48-44(40)52-27-50-42/h5-16,21-27,57H,17-20H2,1-4H3,(H,53,58)(H,54,59)(H,47,49,51)(H,48,50,52)
InChIKeyNZRAMEMVZHOQLK-UHFFFAOYSA-N
MW800.92 g/mol
LogP8.95
Rot. Bonds12

About 1-(2-hydroxyethyl)-1-[3-methyl-5-[2-[2-methyl-N-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoyl]anilino]ethoxy]phenyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea

1-(2-hydroxyethyl)-1-[3-methyl-5-[2-[2-methyl-N-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoyl]anilino]ethoxy]phenyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea (PubChem CID 139519594) has the molecular formula C46H44N10O4 and a molecular weight of 800.92 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-1-[3-methyl-5-[2-[2-methyl-N-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoyl]anilino]ethoxy]phenyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-1-[3-methyl-5-[2-[2-methyl-N-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoyl]anilino]ethoxy]phenyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
PubChem CID139519594
Molecular FormulaC46H44N10O4
Molecular Weight800.92 g/mol
Exact Mass800.35
IUPAC Name1-(2-hydroxyethyl)-1-[3-methyl-5-[2-[2-methyl-N-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoyl]anilino]ethoxy]phenyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
SMILESCc1cc(OCCN(C(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2)c2ccccc2C)cc(N(CCO)C(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2)c1
InChIInChI=1S/C46H44N10O4/c1-28-21-36(55(17-19-57)45(58)53-34-13-9-32(10-14-34)41-39-30(3)24-47-43(39)51-26-49-41)23-37(22-28)60-20-18-56(38-8-6-5-7-29(38)2)46(59)54-35-15-11-33(12-16-35)42-40-31(4)25-48-44(40)52-27-50-42/h5-16,21-27,57H,17-20H2,1-4H3,(H,53,58)(H,54,59)(H,47,49,51)(H,48,50,52)
InChIKeyNZRAMEMVZHOQLK-UHFFFAOYSA-N
XLogP8.95
TPSA177.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.92
LogP ≤ 58.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 1-(2-hydroxyethyl)-1-[3-methyl-5-[2-[2-methyl-N-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoyl]anilino]ethoxy]phenyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea with MolForge

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Related Compounds

1-(3-chlorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
CID 118732095
1-[2-(dimethylamino)ethyl]-1-[4-(hydroxymethyl)phenyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
CID 153433891
1-(2-hydroxyethyl)-3-[4-[[2-hydroxyethyl(phenyl)carbamoyl]amino]phenyl]-1-phenylurea
CID 122416480
1-(2-aminoethyl)-1-(4-fluorophenyl)-3-(4-methylphenyl)urea
CID 770559
2-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]ethylazanium
CID 6941397
1-[2-(3,5-dimethylphenoxy)ethyl]-1-methyl-3-(4-sulfamoylphenyl)urea
CID 17417410
3-(4-methylphenyl)-1-[2-[(4-methylphenyl)carbamoylamino]ethyl]-1-(4-phenoxyphenyl)urea
CID 4210938
N-[3-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]propyl]benzamide
CID 42725862
N-[4-(2-hydroxyethoxy)phenyl]-2-methylbenzamide
CID 111116241
N-[2-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]ethyl]benzamide
CID 42705527
1-(2-hydroxyethyl)-1-(2-methylphenyl)-3-phenylthiourea
CID 4612981
1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(2-methyl-4-pyridinyl)urea
CID 122194168

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-1-[3-methyl-5-[2-[2-methyl-N-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoyl]anilino]ethoxy]phenyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
The IUPAC name of 1-(2-hydroxyethyl)-1-[3-methyl-5-[2-[2-methyl-N-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoyl]anilino]ethoxy]phenyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea (CID 139519594) is 1-(2-hydroxyethyl)-1-[3-methyl-5-[2-[2-methyl-N-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoyl]anilino]ethoxy]phenyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea.
What is the SMILES notation for 1-(2-hydroxyethyl)-1-[3-methyl-5-[2-[2-methyl-N-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoyl]anilino]ethoxy]phenyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
The canonical SMILES for 1-(2-hydroxyethyl)-1-[3-methyl-5-[2-[2-methyl-N-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoyl]anilino]ethoxy]phenyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea is Cc1cc(OCCN(C(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2)c2ccccc2C)cc(N(CCO)C(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2)c1.
What is the InChIKey of 1-(2-hydroxyethyl)-1-[3-methyl-5-[2-[2-methyl-N-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoyl]anilino]ethoxy]phenyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
The InChIKey is NZRAMEMVZHOQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44N10O4/c1-28-21-36(55(17-19-57)45(58)53-34-13-9-32(10-14-34)41-39-30(3)24-47-43(39)51-26-49-41)23-37(22-28)60-20-18-56(38-8-6-5-7-29(38)2)46(59)54-35-15-11-33(12-16-35)42-40-31(4)25-48-44(40)52-27-50-42/h5-16,21-27,57H,17-20H2,1-4H3,(H,53,58)(H,54,59)(H,47,49,51)(H,48,50,52).
What are the key properties of 1-(2-hydroxyethyl)-1-[3-methyl-5-[2-[2-methyl-N-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoyl]anilino]ethoxy]phenyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
1-(2-hydroxyethyl)-1-[3-methyl-5-[2-[2-methyl-N-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoyl]anilino]ethoxy]phenyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea has a molecular weight of 800.92 g/mol, XLogP of 8.95, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-1-[3-methyl-5-[2-[2-methyl-N-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoyl]anilino]ethoxy]phenyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea is sourced from PubChem (CID 139519594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).