1-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-(4-fluorophenyl)urea

C23H23FN6OS — CID 118711316

IUPAC1-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-(4-fluorophenyl)urea
SMILESCN(C)CCNc1nc(-c2ccc(NC(=O)Nc3ccc(F)cc3)cc2)nc2ccsc12
InChIInChI=1S/C23H23FN6OS/c1-30(2)13-12-25-22-20-19(11-14-32-20)28-21(29-22)15-3-7-17(8-4-15)26-23(31)27-18-9-5-16(24)6-10-18/h3-11,14H,12-13H2,1-2H3,(H,25,28,29)(H2,26,27,31)
InChIKeyXAHAFNFNFPVPQT-UHFFFAOYSA-N
MW450.54 g/mol
LogP5.11
Rot. Bonds7

About 1-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-(4-fluorophenyl)urea

1-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-(4-fluorophenyl)urea (PubChem CID 118711316) has the molecular formula C23H23FN6OS and a molecular weight of 450.54 g/mol. Its IUPAC name is 1-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-(4-fluorophenyl)urea
PubChem CID118711316
Molecular FormulaC23H23FN6OS
Molecular Weight450.54 g/mol
Exact Mass450.16
IUPAC Name1-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-(4-fluorophenyl)urea
SMILESCN(C)CCNc1nc(-c2ccc(NC(=O)Nc3ccc(F)cc3)cc2)nc2ccsc12
InChIInChI=1S/C23H23FN6OS/c1-30(2)13-12-25-22-20-19(11-14-32-20)28-21(29-22)15-3-7-17(8-4-15)26-23(31)27-18-9-5-16(24)6-10-18/h3-11,14H,12-13H2,1-2H3,(H,25,28,29)(H2,26,27,31)
InChIKeyXAHAFNFNFPVPQT-UHFFFAOYSA-N
XLogP5.11
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 141467363
N-[4-[2-(dimethylamino)ethylamino]phenyl]-2-(4-fluorophenyl)acetamide
CID 112981313
1-[4-[4-chloro-6-(2-hydroxyethylamino)-5-methylsulfanylpyrimidin-2-yl]phenyl]-3-phenylurea
CID 88918816
6-[3-(dimethylamino)propylamino]-N-(4-fluorophenyl)-2-phenylpyrimidine-4-carboxamide
CID 112853744
1-[4-[2-(dimethylamino)ethylamino]thieno[3,2-c]quinolin-7-yl]propan-1-one
CID 147081982
5-[2-(dimethylamino)ethylamino]-N-(4-methylphenyl)pyridine-2-carboxamide
CID 109185535
N-[4-[2-(dimethylamino)ethylamino]phenyl]thiophene-2-carboxamide
CID 112981287
N-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N',N'-dimethylethane-1,2-diamine
CID 4782307
N-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide
CID 164581022
N-[[4-[2-(dimethylamino)ethylamino]phenyl]methyl]-4-fluorobenzamide
CID 110441661
1-(4-fluorophenyl)-3-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea
CID 66585746
N-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide;hydrochloride
CID 170721849

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-(4-fluorophenyl)urea (CID 118711316) is 1-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-(4-fluorophenyl)urea is CN(C)CCNc1nc(-c2ccc(NC(=O)Nc3ccc(F)cc3)cc2)nc2ccsc12.
What is the InChIKey of 1-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-(4-fluorophenyl)urea?
The InChIKey is XAHAFNFNFPVPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6OS/c1-30(2)13-12-25-22-20-19(11-14-32-20)28-21(29-22)15-3-7-17(8-4-15)26-23(31)27-18-9-5-16(24)6-10-18/h3-11,14H,12-13H2,1-2H3,(H,25,28,29)(H2,26,27,31).
What are the key properties of 1-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-(4-fluorophenyl)urea?
1-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-(4-fluorophenyl)urea has a molecular weight of 450.54 g/mol, XLogP of 5.11, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 118711316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).