ethyl 5-ethoxy-2-[4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]carbamoylamino]phenyl]-6-morpholin-4-ylpyrimidine-4-carboxylate

C30H38N8O5 — CID 67295483

IUPACethyl 5-ethoxy-2-[4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]carbamoylamino]phenyl]-6-morpholin-4-ylpyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(NC(=O)Nc3ccc(N4CCN(C)CC4)nc3)cc2)nc(N2CCOCC2)c1OCC
InChIInChI=1S/C30H38N8O5/c1-4-42-26-25(29(39)43-5-2)34-27(35-28(26)38-16-18-41-19-17-38)21-6-8-22(9-7-21)32-30(40)33-23-10-11-24(31-20-23)37-14-12-36(3)13-15-37/h6-11,20H,4-5,12-19H2,1-3H3,(H2,32,33,40)
InChIKeyOWKSHNOLSXTVAN-UHFFFAOYSA-N
MW590.69 g/mol
LogP3.35
Rot. Bonds9

About ethyl 5-ethoxy-2-[4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]carbamoylamino]phenyl]-6-morpholin-4-ylpyrimidine-4-carboxylate

ethyl 5-ethoxy-2-[4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]carbamoylamino]phenyl]-6-morpholin-4-ylpyrimidine-4-carboxylate (PubChem CID 67295483) has the molecular formula C30H38N8O5 and a molecular weight of 590.69 g/mol. Its IUPAC name is ethyl 5-ethoxy-2-[4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]carbamoylamino]phenyl]-6-morpholin-4-ylpyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethoxy-2-[4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]carbamoylamino]phenyl]-6-morpholin-4-ylpyrimidine-4-carboxylate
PubChem CID67295483
Molecular FormulaC30H38N8O5
Molecular Weight590.69 g/mol
Exact Mass590.30
IUPAC Nameethyl 5-ethoxy-2-[4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]carbamoylamino]phenyl]-6-morpholin-4-ylpyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(NC(=O)Nc3ccc(N4CCN(C)CC4)nc3)cc2)nc(N2CCOCC2)c1OCC
InChIInChI=1S/C30H38N8O5/c1-4-42-26-25(29(39)43-5-2)34-27(35-28(26)38-16-18-41-19-17-38)21-6-8-22(9-7-21)32-30(40)33-23-10-11-24(31-20-23)37-14-12-36(3)13-15-37/h6-11,20H,4-5,12-19H2,1-3H3,(H2,32,33,40)
InChIKeyOWKSHNOLSXTVAN-UHFFFAOYSA-N
XLogP3.35
TPSA134.28 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.69
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze ethyl 5-ethoxy-2-[4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]carbamoylamino]phenyl]-6-morpholin-4-ylpyrimidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-ethoxy-2-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-6-morpholin-4-ylpyrimidine-4-carboxylate
CID 70975255
ethyl 5-ethoxy-6-morpholin-4-yl-2-[4-[(4-sulfamoylphenyl)carbamoylamino]phenyl]pyrimidine-4-carboxylate
CID 67298185
5-ethoxy-6-morpholin-4-yl-2-[4-(propan-2-ylcarbamoylamino)phenyl]pyrimidine-4-carboxylic acid
CID 122614590
ethyl 2-(3,5-difluorophenyl)-5-ethoxy-6-morpholin-4-ylpyrimidine-4-carboxylate
CID 67295376
1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea
CID 87344926
1-[4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea
CID 57424509
4-[[4-[4-(diethylamino)-5-ethoxy-6-ethoxycarbonylpyrimidin-2-yl]phenyl]carbamoylamino]benzoic acid
CID 123897300
phenyl N-[4-[5-ethoxy-4-(morpholine-4-carbonyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]carbamate
CID 67297392
1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea
CID 88918887
1-[4-[1-(2,2-dihydroxyethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea
CID 142703849
1-[4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]urea
CID 71004541
N-(4-ethoxyphenyl)-6-morpholin-4-ylpyridine-3-carboxamide
CID 17454919

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethoxy-2-[4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]carbamoylamino]phenyl]-6-morpholin-4-ylpyrimidine-4-carboxylate?
The IUPAC name of ethyl 5-ethoxy-2-[4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]carbamoylamino]phenyl]-6-morpholin-4-ylpyrimidine-4-carboxylate (CID 67295483) is ethyl 5-ethoxy-2-[4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]carbamoylamino]phenyl]-6-morpholin-4-ylpyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 5-ethoxy-2-[4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]carbamoylamino]phenyl]-6-morpholin-4-ylpyrimidine-4-carboxylate?
The canonical SMILES for ethyl 5-ethoxy-2-[4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]carbamoylamino]phenyl]-6-morpholin-4-ylpyrimidine-4-carboxylate is CCOC(=O)c1nc(-c2ccc(NC(=O)Nc3ccc(N4CCN(C)CC4)nc3)cc2)nc(N2CCOCC2)c1OCC.
What is the InChIKey of ethyl 5-ethoxy-2-[4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]carbamoylamino]phenyl]-6-morpholin-4-ylpyrimidine-4-carboxylate?
The InChIKey is OWKSHNOLSXTVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8O5/c1-4-42-26-25(29(39)43-5-2)34-27(35-28(26)38-16-18-41-19-17-38)21-6-8-22(9-7-21)32-30(40)33-23-10-11-24(31-20-23)37-14-12-36(3)13-15-37/h6-11,20H,4-5,12-19H2,1-3H3,(H2,32,33,40).
What are the key properties of ethyl 5-ethoxy-2-[4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]carbamoylamino]phenyl]-6-morpholin-4-ylpyrimidine-4-carboxylate?
ethyl 5-ethoxy-2-[4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]carbamoylamino]phenyl]-6-morpholin-4-ylpyrimidine-4-carboxylate has a molecular weight of 590.69 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethoxy-2-[4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]carbamoylamino]phenyl]-6-morpholin-4-ylpyrimidine-4-carboxylate is sourced from PubChem (CID 67295483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).