1-[4-(4-amino-4H-thieno[2,3-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C20H15F4N5OS — CID 69205771

IUPAC1-[4-(4-amino-4H-thieno[2,3-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESNC1c2ccsc2N=CN1c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1
InChIInChI=1S/C20H15F4N5OS/c21-15-6-1-11(20(22,23)24)9-16(15)28-19(30)27-12-2-4-13(5-3-12)29-10-26-18-14(17(29)25)7-8-31-18/h1-10,17H,25H2,(H2,27,28,30)
InChIKeyYRCCLWUNKQKXMF-UHFFFAOYSA-N
MW449.43 g/mol
LogP5.69
Rot. Bonds3

About 1-[4-(4-amino-4H-thieno[2,3-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[4-(4-amino-4H-thieno[2,3-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 69205771) has the molecular formula C20H15F4N5OS and a molecular weight of 449.43 g/mol. Its IUPAC name is 1-[4-(4-amino-4H-thieno[2,3-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-amino-4H-thieno[2,3-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID69205771
Molecular FormulaC20H15F4N5OS
Molecular Weight449.43 g/mol
Exact Mass449.09
IUPAC Name1-[4-(4-amino-4H-thieno[2,3-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESNC1c2ccsc2N=CN1c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1
InChIInChI=1S/C20H15F4N5OS/c21-15-6-1-11(20(22,23)24)9-16(15)28-19(30)27-12-2-4-13(5-3-12)29-10-26-18-14(17(29)25)7-8-31-18/h1-10,17H,25H2,(H2,27,28,30)
InChIKeyYRCCLWUNKQKXMF-UHFFFAOYSA-N
XLogP5.69
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.43
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-amino-4H-thieno[2,3-d]pyrimidin-3-yl)phenyl]-3-(3-methylphenyl)urea
CID 69205545
1-[4-[4-(dimethylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 69205459
(2S)-2-amino-N-[4-(4-amino-4H-thieno[2,3-d]pyrimidin-3-yl)phenyl]-2-phenylacetamide
CID 69206809
1-[4-(4-amino-4H-furo[2,3-d]pyrimidin-3-yl)phenyl]-3-(2-fluoro-5-methoxyphenyl)urea
CID 69208786
1-(2,5-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000610
5-amino-1-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-methylimidazole-4-carboxamide
CID 11532179
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]urea
CID 69206781
3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enamide
CID 123142884
(Z)-3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enamide
CID 78427114
ethyl 4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate
CID 1298541
1-[4-(4-amino-7-thiophen-3-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 18451329
1-(3-chloro-4-methylphenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 17262540

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-4H-thieno[2,3-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(4-amino-4H-thieno[2,3-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 69205771) is 1-[4-(4-amino-4H-thieno[2,3-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(4-amino-4H-thieno[2,3-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(4-amino-4H-thieno[2,3-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is NC1c2ccsc2N=CN1c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1.
What is the InChIKey of 1-[4-(4-amino-4H-thieno[2,3-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is YRCCLWUNKQKXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N5OS/c21-15-6-1-11(20(22,23)24)9-16(15)28-19(30)27-12-2-4-13(5-3-12)29-10-26-18-14(17(29)25)7-8-31-18/h1-10,17H,25H2,(H2,27,28,30).
What are the key properties of 1-[4-(4-amino-4H-thieno[2,3-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[4-(4-amino-4H-thieno[2,3-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 449.43 g/mol, XLogP of 5.69, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-4H-thieno[2,3-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 69205771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).