[4-[1-(2-hydroxyethyl)-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]-2-methylphenyl]urea

C29H34N8O3 — CID 69120069

IUPAC[4-[1-(2-hydroxyethyl)-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]-2-methylphenyl]urea
SMILESCc1cc(-c2nn(CCO)cc2-c2ccnc(Nc3cccc(CCN4CCOCC4)c3)n2)ccc1NC(N)=O
InChIInChI=1S/C29H34N8O3/c1-20-17-22(5-6-25(20)33-28(30)39)27-24(19-37(35-27)11-14-38)26-7-9-31-29(34-26)32-23-4-2-3-21(18-23)8-10-36-12-15-40-16-13-36/h2-7,9,17-19,38H,8,10-16H2,1H3,(H3,30,33,39)(H,31,32,34)
InChIKeyIFVTWGYANCCTLP-UHFFFAOYSA-N
MW542.64 g/mol
LogP3.42
Rot. Bonds10

About [4-[1-(2-hydroxyethyl)-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]-2-methylphenyl]urea

[4-[1-(2-hydroxyethyl)-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]-2-methylphenyl]urea (PubChem CID 69120069) has the molecular formula C29H34N8O3 and a molecular weight of 542.64 g/mol. Its IUPAC name is [4-[1-(2-hydroxyethyl)-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]-2-methylphenyl]urea.

Molecular Properties

Compound Name[4-[1-(2-hydroxyethyl)-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]-2-methylphenyl]urea
PubChem CID69120069
Molecular FormulaC29H34N8O3
Molecular Weight542.64 g/mol
Exact Mass542.28
IUPAC Name[4-[1-(2-hydroxyethyl)-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]-2-methylphenyl]urea
SMILESCc1cc(-c2nn(CCO)cc2-c2ccnc(Nc3cccc(CCN4CCOCC4)c3)n2)ccc1NC(N)=O
InChIInChI=1S/C29H34N8O3/c1-20-17-22(5-6-25(20)33-28(30)39)27-24(19-37(35-27)11-14-38)26-7-9-31-29(34-26)32-23-4-2-3-21(18-23)8-10-36-12-15-40-16-13-36/h2-7,9,17-19,38H,8,10-16H2,1H3,(H3,30,33,39)(H,31,32,34)
InChIKeyIFVTWGYANCCTLP-UHFFFAOYSA-N
XLogP3.42
TPSA143.45 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.64
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]-3-(4-nitrophenyl)pyrazol-1-yl]ethanol
CID 69307399
N-[4-[1-(2,3-dihydroxypropyl)-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]phenyl]cyclopropanecarboxamide
CID 73227849
3-[4-[1-ethyl-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]phenyl]-1-[[4-[1-ethyl-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-5-yl]phenyl]carbamoyl-propylamino]-1-propylurea
CID 91228601
2-fluoro-N-[3-[5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
CID 67006303
N-[3-[[4-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112887387
2-methylpropyl 2-[[5-bromo-2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 25017649
1-[6-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-dimethylpentan-2-one
CID 146239613
2,6-difluoro-N-[3-[3-[2-[3-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide
CID 67162560
3-[[4-[1-(2-phenylethyl)indol-3-yl]pyrimidin-2-yl]amino]phenol
CID 174614684
6-(2-methylphenyl)-N-[3-(morpholin-4-ylmethyl)phenyl]-5H-cyclopenta[d]pyrimidin-2-amine
CID 159000817
(2S)-2-morpholin-4-yl-N-[4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-3-phenylpropanamide
CID 10460537
tert-butyl N-[3-(2-morpholin-4-ylethyl)phenyl]carbamate
CID 59777100

Frequently Asked Questions

What is the IUPAC name of [4-[1-(2-hydroxyethyl)-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]-2-methylphenyl]urea?
The IUPAC name of [4-[1-(2-hydroxyethyl)-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]-2-methylphenyl]urea (CID 69120069) is [4-[1-(2-hydroxyethyl)-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]-2-methylphenyl]urea.
What is the SMILES notation for [4-[1-(2-hydroxyethyl)-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]-2-methylphenyl]urea?
The canonical SMILES for [4-[1-(2-hydroxyethyl)-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]-2-methylphenyl]urea is Cc1cc(-c2nn(CCO)cc2-c2ccnc(Nc3cccc(CCN4CCOCC4)c3)n2)ccc1NC(N)=O.
What is the InChIKey of [4-[1-(2-hydroxyethyl)-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]-2-methylphenyl]urea?
The InChIKey is IFVTWGYANCCTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O3/c1-20-17-22(5-6-25(20)33-28(30)39)27-24(19-37(35-27)11-14-38)26-7-9-31-29(34-26)32-23-4-2-3-21(18-23)8-10-36-12-15-40-16-13-36/h2-7,9,17-19,38H,8,10-16H2,1H3,(H3,30,33,39)(H,31,32,34).
What are the key properties of [4-[1-(2-hydroxyethyl)-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]-2-methylphenyl]urea?
[4-[1-(2-hydroxyethyl)-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]-2-methylphenyl]urea has a molecular weight of 542.64 g/mol, XLogP of 3.42, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2-hydroxyethyl)-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]-2-methylphenyl]urea is sourced from PubChem (CID 69120069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).