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

C21H17N5O2S — CID 69058891

IUPACN-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-1,3-benzoxazol-2-amine
SMILESCOc1cc(-c2c(C)sc3ncnc(N)c23)ccc1Nc1nc2ccccc2o1
InChIInChI=1S/C21H17N5O2S/c1-11-17(18-19(22)23-10-24-20(18)29-11)12-7-8-14(16(9-12)27-2)26-21-25-13-5-3-4-6-15(13)28-21/h3-10H,1-2H3,(H,25,26)(H2,22,23,24)
InChIKeyGRIUEWVZVYTQSV-UHFFFAOYSA-N
MW403.47 g/mol
LogP5.14
Rot. Bonds4

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

N-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-1,3-benzoxazol-2-amine (PubChem CID 69058891) has the molecular formula C21H17N5O2S and a molecular weight of 403.47 g/mol. Its IUPAC name is N-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-1,3-benzoxazol-2-amine
PubChem CID69058891
Molecular FormulaC21H17N5O2S
Molecular Weight403.47 g/mol
Exact Mass403.11
IUPAC NameN-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-1,3-benzoxazol-2-amine
SMILESCOc1cc(-c2c(C)sc3ncnc(N)c23)ccc1Nc1nc2ccccc2o1
InChIInChI=1S/C21H17N5O2S/c1-11-17(18-19(22)23-10-24-20(18)29-11)12-7-8-14(16(9-12)27-2)26-21-25-13-5-3-4-6-15(13)28-21/h3-10H,1-2H3,(H,25,26)(H2,22,23,24)
InChIKeyGRIUEWVZVYTQSV-UHFFFAOYSA-N
XLogP5.14
TPSA99.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.47
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-methoxyphenyl]-1,3-benzoxazol-2-amine?
The IUPAC name of N-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-1,3-benzoxazol-2-amine (CID 69058891) is N-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-1,3-benzoxazol-2-amine is COc1cc(-c2c(C)sc3ncnc(N)c23)ccc1Nc1nc2ccccc2o1.
What is the InChIKey of N-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-1,3-benzoxazol-2-amine?
The InChIKey is GRIUEWVZVYTQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2S/c1-11-17(18-19(22)23-10-24-20(18)29-11)12-7-8-14(16(9-12)27-2)26-21-25-13-5-3-4-6-15(13)28-21/h3-10H,1-2H3,(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-methoxyphenyl]-1,3-benzoxazol-2-amine?
N-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-1,3-benzoxazol-2-amine has a molecular weight of 403.47 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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-methoxyphenyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 69058891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).