1-ethyl-3-[4-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]-2-(trifluoromethoxy)phenyl]urea

C26H25F3N6O3S — CID 42629311

IUPAC1-ethyl-3-[4-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]-2-(trifluoromethoxy)phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2csc3cnc(Nc4ccc(N5CCOCC5)cc4)nc23)cc1OC(F)(F)F
InChIInChI=1S/C26H25F3N6O3S/c1-2-30-25(36)33-20-8-3-16(13-21(20)38-26(27,28)29)19-15-39-22-14-31-24(34-23(19)22)32-17-4-6-18(7-5-17)35-9-11-37-12-10-35/h3-8,13-15H,2,9-12H2,1H3,(H2,30,33,36)(H,31,32,34)
InChIKeyTXPGVEQROBPCHN-UHFFFAOYSA-N
MW558.59 g/mol
LogP5.98
Rot. Bonds7

About 1-ethyl-3-[4-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]-2-(trifluoromethoxy)phenyl]urea

1-ethyl-3-[4-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]-2-(trifluoromethoxy)phenyl]urea (PubChem CID 42629311) has the molecular formula C26H25F3N6O3S and a molecular weight of 558.59 g/mol. Its IUPAC name is 1-ethyl-3-[4-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]-2-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]-2-(trifluoromethoxy)phenyl]urea
PubChem CID42629311
Molecular FormulaC26H25F3N6O3S
Molecular Weight558.59 g/mol
Exact Mass558.17
IUPAC Name1-ethyl-3-[4-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]-2-(trifluoromethoxy)phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2csc3cnc(Nc4ccc(N5CCOCC5)cc4)nc23)cc1OC(F)(F)F
InChIInChI=1S/C26H25F3N6O3S/c1-2-30-25(36)33-20-8-3-16(13-21(20)38-26(27,28)29)19-15-39-22-14-31-24(34-23(19)22)32-17-4-6-18(7-5-17)35-9-11-37-12-10-35/h3-8,13-15H,2,9-12H2,1H3,(H2,30,33,36)(H,31,32,34)
InChIKeyTXPGVEQROBPCHN-UHFFFAOYSA-N
XLogP5.98
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.59
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]-2-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-ethyl-3-[4-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]-2-(trifluoromethoxy)phenyl]urea (CID 42629311) is 1-ethyl-3-[4-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]-2-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[4-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]-2-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-ethyl-3-[4-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]-2-(trifluoromethoxy)phenyl]urea is CCNC(=O)Nc1ccc(-c2csc3cnc(Nc4ccc(N5CCOCC5)cc4)nc23)cc1OC(F)(F)F.
What is the InChIKey of 1-ethyl-3-[4-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]-2-(trifluoromethoxy)phenyl]urea?
The InChIKey is TXPGVEQROBPCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O3S/c1-2-30-25(36)33-20-8-3-16(13-21(20)38-26(27,28)29)19-15-39-22-14-31-24(34-23(19)22)32-17-4-6-18(7-5-17)35-9-11-37-12-10-35/h3-8,13-15H,2,9-12H2,1H3,(H2,30,33,36)(H,31,32,34).
What are the key properties of 1-ethyl-3-[4-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]-2-(trifluoromethoxy)phenyl]urea?
1-ethyl-3-[4-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]-2-(trifluoromethoxy)phenyl]urea has a molecular weight of 558.59 g/mol, XLogP of 5.98, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]-2-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 42629311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).