carbamoyl 2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-3-carboxylate

C21H21ClN6O5S — CID 174997403

IUPACcarbamoyl 2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-3-carboxylate
SMILESCOc1ccc(N2CCOCC2)cc1Nc1ncc(Cl)c(Nc2sccc2C(=O)OC(N)=O)n1
InChIInChI=1S/C21H21ClN6O5S/c1-31-16-3-2-12(28-5-7-32-8-6-28)10-15(16)25-21-24-11-14(22)17(27-21)26-18-13(4-9-34-18)19(29)33-20(23)30/h2-4,9-11H,5-8H2,1H3,(H2,23,30)(H2,24,25,26,27)
InChIKeyJSLBNLQBPQVBCV-UHFFFAOYSA-N
MW504.96 g/mol
LogP3.76
Rot. Bonds7

About carbamoyl 2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-3-carboxylate

carbamoyl 2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-3-carboxylate (PubChem CID 174997403) has the molecular formula C21H21ClN6O5S and a molecular weight of 504.96 g/mol. Its IUPAC name is carbamoyl 2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namecarbamoyl 2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-3-carboxylate
PubChem CID174997403
Molecular FormulaC21H21ClN6O5S
Molecular Weight504.96 g/mol
Exact Mass504.10
IUPAC Namecarbamoyl 2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-3-carboxylate
SMILESCOc1ccc(N2CCOCC2)cc1Nc1ncc(Cl)c(Nc2sccc2C(=O)OC(N)=O)n1
InChIInChI=1S/C21H21ClN6O5S/c1-31-16-3-2-12(28-5-7-32-8-6-28)10-15(16)25-21-24-11-14(22)17(27-21)26-18-13(4-9-34-18)19(29)33-20(23)30/h2-4,9-11H,5-8H2,1H3,(H2,23,30)(H2,24,25,26,27)
InChIKeyJSLBNLQBPQVBCV-UHFFFAOYSA-N
XLogP3.76
TPSA140.93 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.96
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze carbamoyl 2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

2-N-(5-amino-4-chloro-2-methoxyphenyl)-5-chloro-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 141427231
5-chloro-N-(2-methoxy-5-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 141139716
2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-methylbenzamide
CID 68911637
2-N-(5-amino-2-cyclopropylphenyl)-5-chloro-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 141427246
3-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]thiophene-2-carboxamide
CID 167166233
3-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylic acid
CID 175696484
2-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide
CID 117077407
1-[4-[4-[[5-chloro-4-(oxan-4-ylmethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 162732578
5-chloro-2-N-(2-methoxy-4-piperidin-1-ylphenyl)-4-N-(2-prop-1-en-2-ylphenyl)pyrimidine-2,4-diamine
CID 153308226
2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-ethyl-N-methylbenzenesulfonamide
CID 11656686
2-[[5-chloro-2-[2-(difluoromethoxy)-4-[(3R,4R)-1,4-dimethyl-1,6-diazaspiro[2.4]heptan-6-yl]anilino]pyrimidin-4-yl]amino]thiophene-3-carboxamide
CID 167166281
methyl 2-[(2,5-dichloropyrimidin-4-yl)amino]thiophene-3-carboxylate
CID 168866713

Frequently Asked Questions

What is the IUPAC name of carbamoyl 2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-3-carboxylate?
The IUPAC name of carbamoyl 2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-3-carboxylate (CID 174997403) is carbamoyl 2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-3-carboxylate.
What is the SMILES notation for carbamoyl 2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-3-carboxylate?
The canonical SMILES for carbamoyl 2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-3-carboxylate is COc1ccc(N2CCOCC2)cc1Nc1ncc(Cl)c(Nc2sccc2C(=O)OC(N)=O)n1.
What is the InChIKey of carbamoyl 2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-3-carboxylate?
The InChIKey is JSLBNLQBPQVBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O5S/c1-31-16-3-2-12(28-5-7-32-8-6-28)10-15(16)25-21-24-11-14(22)17(27-21)26-18-13(4-9-34-18)19(29)33-20(23)30/h2-4,9-11H,5-8H2,1H3,(H2,23,30)(H2,24,25,26,27).
What are the key properties of carbamoyl 2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-3-carboxylate?
carbamoyl 2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-3-carboxylate has a molecular weight of 504.96 g/mol, XLogP of 3.76, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 174997403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).