1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-fluorophenyl)urea

C20H16FN5OS — CID 6539994

IUPAC1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-fluorophenyl)urea
SMILESCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(F)c2)cc1
InChIInChI=1S/C20H16FN5OS/c1-11-16(17-18(22)23-10-24-19(17)28-11)12-5-7-14(8-6-12)25-20(27)26-15-4-2-3-13(21)9-15/h2-10H,1H3,(H2,22,23,24)(H2,25,26,27)
InChIKeyKNKIKEKAVNITNK-UHFFFAOYSA-N
MW393.45 g/mol
LogP5.03
Rot. Bonds3

About 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-fluorophenyl)urea

1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-fluorophenyl)urea (PubChem CID 6539994) has the molecular formula C20H16FN5OS and a molecular weight of 393.45 g/mol. Its IUPAC name is 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-fluorophenyl)urea
PubChem CID6539994
Molecular FormulaC20H16FN5OS
Molecular Weight393.45 g/mol
Exact Mass393.11
IUPAC Name1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-fluorophenyl)urea
SMILESCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(F)c2)cc1
InChIInChI=1S/C20H16FN5OS/c1-11-16(17-18(22)23-10-24-19(17)28-11)12-5-7-14(8-6-12)25-20(27)26-15-4-2-3-13(21)9-15/h2-10H,1H3,(H2,22,23,24)(H2,25,26,27)
InChIKeyKNKIKEKAVNITNK-UHFFFAOYSA-N
XLogP5.03
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.45
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-fluorophenyl)urea (CID 6539994) is 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-fluorophenyl)urea is Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(F)c2)cc1.
What is the InChIKey of 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-fluorophenyl)urea?
The InChIKey is KNKIKEKAVNITNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5OS/c1-11-16(17-18(22)23-10-24-19(17)28-11)12-5-7-14(8-6-12)25-20(27)26-15-4-2-3-13(21)9-15/h2-10H,1H3,(H2,22,23,24)(H2,25,26,27).
What are the key properties of 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-fluorophenyl)urea?
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-fluorophenyl)urea has a molecular weight of 393.45 g/mol, XLogP of 5.03, 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-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 6539994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).