N-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-1,3-benzoxazol-2-amine

C20H14FN5OS — CID 69063398

IUPACN-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-1,3-benzoxazol-2-amine
SMILESCc1sc2ncnc(N)c2c1-c1ccc(Nc2nc3ccccc3o2)c(F)c1
InChIInChI=1S/C20H14FN5OS/c1-10-16(17-18(22)23-9-24-19(17)28-10)11-6-7-13(12(21)8-11)25-20-26-14-4-2-3-5-15(14)27-20/h2-9H,1H3,(H,25,26)(H2,22,23,24)
InChIKeyTXYIYMAGHVYVMC-UHFFFAOYSA-N
MW391.43 g/mol
LogP5.27
Rot. Bonds3

About N-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-1,3-benzoxazol-2-amine

N-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-1,3-benzoxazol-2-amine (PubChem CID 69063398) has the molecular formula C20H14FN5OS and a molecular weight of 391.43 g/mol. Its IUPAC name is N-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-1,3-benzoxazol-2-amine
PubChem CID69063398
Molecular FormulaC20H14FN5OS
Molecular Weight391.43 g/mol
Exact Mass391.09
IUPAC NameN-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-1,3-benzoxazol-2-amine
SMILESCc1sc2ncnc(N)c2c1-c1ccc(Nc2nc3ccccc3o2)c(F)c1
InChIInChI=1S/C20H14FN5OS/c1-10-16(17-18(22)23-9-24-19(17)28-10)11-6-7-13(12(21)8-11)25-20-26-14-4-2-3-5-15(14)27-20/h2-9H,1H3,(H,25,26)(H2,22,23,24)
InChIKeyTXYIYMAGHVYVMC-UHFFFAOYSA-N
XLogP5.27
TPSA89.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.43
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-1,3-benzoxazol-2-amine?
The IUPAC name of N-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-1,3-benzoxazol-2-amine (CID 69063398) is N-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-1,3-benzoxazol-2-amine is Cc1sc2ncnc(N)c2c1-c1ccc(Nc2nc3ccccc3o2)c(F)c1.
What is the InChIKey of N-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-1,3-benzoxazol-2-amine?
The InChIKey is TXYIYMAGHVYVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN5OS/c1-10-16(17-18(22)23-9-24-19(17)28-10)11-6-7-13(12(21)8-11)25-20-26-14-4-2-3-5-15(14)27-20/h2-9H,1H3,(H,25,26)(H2,22,23,24).
What are the key properties of N-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-1,3-benzoxazol-2-amine?
N-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-1,3-benzoxazol-2-amine has a molecular weight of 391.43 g/mol, XLogP of 5.27, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 69063398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).