2-[2-(2,6-dichloroanilino)phenyl]acetic acid;N-(3-fluorophenyl)-5-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

C33H30Cl2FN7O3S2 — CID 77461271

IUPAC2-[2-(2,6-dichloroanilino)phenyl]acetic acid;N-(3-fluorophenyl)-5-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl.O=S1CCc2nc(N3CCN(c4nccs4)CC3)nc(Nc3cccc(F)c3)c21
InChIInChI=1S/C19H19FN6OS2.C14H11Cl2NO2/c20-13-2-1-3-14(12-13)22-17-16-15(4-11-29(16)27)23-18(24-17)25-6-8-26(9-7-25)19-21-5-10-28-19;15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-3,5,10,12H,4,6-9,11H2,(H,22,23,24);1-7,17H,8H2,(H,18,19)
InChIKeyZCRXTRAFZUXJJG-UHFFFAOYSA-N
MW726.69 g/mol
LogP7.17
Rot. Bonds8

About 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;N-(3-fluorophenyl)-5-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

2-[2-(2,6-dichloroanilino)phenyl]acetic acid;N-(3-fluorophenyl)-5-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 77461271) has the molecular formula C33H30Cl2FN7O3S2 and a molecular weight of 726.69 g/mol. Its IUPAC name is 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;N-(3-fluorophenyl)-5-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[2-(2,6-dichloroanilino)phenyl]acetic acid;N-(3-fluorophenyl)-5-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID77461271
Molecular FormulaC33H30Cl2FN7O3S2
Molecular Weight726.69 g/mol
Exact Mass725.12
IUPAC Name2-[2-(2,6-dichloroanilino)phenyl]acetic acid;N-(3-fluorophenyl)-5-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl.O=S1CCc2nc(N3CCN(c4nccs4)CC3)nc(Nc3cccc(F)c3)c21
InChIInChI=1S/C19H19FN6OS2.C14H11Cl2NO2/c20-13-2-1-3-14(12-13)22-17-16-15(4-11-29(16)27)23-18(24-17)25-6-8-26(9-7-25)19-21-5-10-28-19;15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-3,5,10,12H,4,6-9,11H2,(H,22,23,24);1-7,17H,8H2,(H,18,19)
InChIKeyZCRXTRAFZUXJJG-UHFFFAOYSA-N
XLogP7.17
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.69
LogP ≤ 57.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;N-(3-fluorophenyl)-5-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine with MolForge

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Related Compounds

2-[4-(3,5-dichlorophenyl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 58123393
2-chloro-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(3-fluorophenyl)-5-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methane
CID 159404771
2-[4-(4-aminophenyl)piperazin-1-yl]-N-(3-chlorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 66736249
2-[3-[(4-chloro-3-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 58154236
N-(3-fluorophenyl)-5-oxo-2-spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 90360912
2-chloro-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(3-fluorophenyl)-5-oxo-2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 159402640
2-chloro-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;1'-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-3-methylspiro[1H-quinazoline-4,4'-piperidine]-2-one;methane
CID 160702065
2-[4-[[(5R)-2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid
CID 178120870
3-fluoro-N-[[2-[4-(3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]methyl]aniline
CID 143795810
2-[3-(4-bromo-N-ethylanilino)pyrrolidin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 70794432
2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrate
CID 68653725
2-[4-[[(5R)-2-(5-chlorothiophen-2-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-fluorophenyl]acetic acid
CID 176913328

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;N-(3-fluorophenyl)-5-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;N-(3-fluorophenyl)-5-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 77461271) is 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;N-(3-fluorophenyl)-5-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;N-(3-fluorophenyl)-5-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;N-(3-fluorophenyl)-5-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl.O=S1CCc2nc(N3CCN(c4nccs4)CC3)nc(Nc3cccc(F)c3)c21.
What is the InChIKey of 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;N-(3-fluorophenyl)-5-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is ZCRXTRAFZUXJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN6OS2.C14H11Cl2NO2/c20-13-2-1-3-14(12-13)22-17-16-15(4-11-29(16)27)23-18(24-17)25-6-8-26(9-7-25)19-21-5-10-28-19;15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-3,5,10,12H,4,6-9,11H2,(H,22,23,24);1-7,17H,8H2,(H,18,19).
What are the key properties of 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;N-(3-fluorophenyl)-5-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
2-[2-(2,6-dichloroanilino)phenyl]acetic acid;N-(3-fluorophenyl)-5-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 726.69 g/mol, XLogP of 7.17, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;N-(3-fluorophenyl)-5-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 77461271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).