4-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3-methylbenzoic acid

C22H20N6O3S — CID 59829575

IUPAC4-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1cc2nc(-c3cnc(N)nc3)nc(N3CCOCC3)c2s1
InChIInChI=1S/C22H20N6O3S/c1-12-8-13(21(29)30)2-3-15(12)17-9-16-18(32-17)20(28-4-6-31-7-5-28)27-19(26-16)14-10-24-22(23)25-11-14/h2-3,8-11H,4-7H2,1H3,(H,29,30)(H2,23,24,25)
InChIKeySJFBXOOPWKAOLP-UHFFFAOYSA-N
MW448.51 g/mol
LogP3.24
Rot. Bonds4

About 4-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3-methylbenzoic acid

4-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3-methylbenzoic acid (PubChem CID 59829575) has the molecular formula C22H20N6O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is 4-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3-methylbenzoic acid
PubChem CID59829575
Molecular FormulaC22H20N6O3S
Molecular Weight448.51 g/mol
Exact Mass448.13
IUPAC Name4-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1cc2nc(-c3cnc(N)nc3)nc(N3CCOCC3)c2s1
InChIInChI=1S/C22H20N6O3S/c1-12-8-13(21(29)30)2-3-15(12)17-9-16-18(32-17)20(28-4-6-31-7-5-28)27-19(26-16)14-10-24-22(23)25-11-14/h2-3,8-11H,4-7H2,1H3,(H,29,30)(H2,23,24,25)
InChIKeySJFBXOOPWKAOLP-UHFFFAOYSA-N
XLogP3.24
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3-methylbenzoic acid?
The IUPAC name of 4-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3-methylbenzoic acid (CID 59829575) is 4-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3-methylbenzoic acid?
The canonical SMILES for 4-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1-c1cc2nc(-c3cnc(N)nc3)nc(N3CCOCC3)c2s1.
What is the InChIKey of 4-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3-methylbenzoic acid?
The InChIKey is SJFBXOOPWKAOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3S/c1-12-8-13(21(29)30)2-3-15(12)17-9-16-18(32-17)20(28-4-6-31-7-5-28)27-19(26-16)14-10-24-22(23)25-11-14/h2-3,8-11H,4-7H2,1H3,(H,29,30)(H2,23,24,25).
What are the key properties of 4-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3-methylbenzoic acid?
4-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3-methylbenzoic acid has a molecular weight of 448.51 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3-methylbenzoic acid is sourced from PubChem (CID 59829575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).