(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-[2-methyl-4-(oxetan-3-yloxy)phenyl]piperazine-1-carboxamide

C21H25N7O3S — CID 122444040

About (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-[2-methyl-4-(oxetan-3-yloxy)phenyl]piperazine-1-carboxamide

(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-[2-methyl-4-(oxetan-3-yloxy)phenyl]piperazine-1-carboxamide (PubChem CID 122444040) has the molecular formula C21H25N7O3S and a molecular weight of 455.54 g/mol. Its IUPAC name is (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-[2-methyl-4-(oxetan-3-yloxy)phenyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-[2-methyl-4-(oxetan-3-yloxy)phenyl]piperazine-1-carboxamide
• PubChem CID: 122444040
• Molecular Formula: C21H25N7O3S
• Molecular Weight: 455.54 g/mol
• Exact Mass: 455.17
• IUPAC Name: (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-[2-methyl-4-(oxetan-3-yloxy)phenyl]piperazine-1-carboxamide
• SMILES: Cc1cc(OC2COC2)ccc1NC(=O)N1CCN(c2nc(N)nc3scnc23)[C@@H](C)C1
• InChI: InChI=1S/C21H25N7O3S/c1-12-7-14(31-15-9-30-10-15)3-4-16(12)24-21(29)27-5-6-28(13(2)8-27)18-17-19(32-11-23-17)26-20(22)25-18/h3-4,7,11,13,15H,5-6,8-10H2,1-2H3,(H,24,29)(H2,22,25,26)/t13-/m0/s1
• InChIKey: RZGQGNNMZCLTMT-ZDUSSCGKSA-N
• XLogP: 2.50
• TPSA: 118.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.54
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-[2-methyl-4-(oxetan-3-yloxy)phenyl]piperazine-1-carboxamide?

The IUPAC name of (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-[2-methyl-4-(oxetan-3-yloxy)phenyl]piperazine-1-carboxamide (CID 122444040) is (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-[2-methyl-4-(oxetan-3-yloxy)phenyl]piperazine-1-carboxamide.

What is the SMILES notation for (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-[2-methyl-4-(oxetan-3-yloxy)phenyl]piperazine-1-carboxamide?

The canonical SMILES for (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-[2-methyl-4-(oxetan-3-yloxy)phenyl]piperazine-1-carboxamide is Cc1cc(OC2COC2)ccc1NC(=O)N1CCN(c2nc(N)nc3scnc23)[C@@H](C)C1.

What is the InChIKey of (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-[2-methyl-4-(oxetan-3-yloxy)phenyl]piperazine-1-carboxamide?

The InChIKey is RZGQGNNMZCLTMT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H25N7O3S/c1-12-7-14(31-15-9-30-10-15)3-4-16(12)24-21(29)27-5-6-28(13(2)8-27)18-17-19(32-11-23-17)26-20(22)25-18/h3-4,7,11,13,15H,5-6,8-10H2,1-2H3,(H,24,29)(H2,22,25,26)/t13-/m0/s1.

What are the key properties of (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-[2-methyl-4-(oxetan-3-yloxy)phenyl]piperazine-1-carboxamide?

(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-[2-methyl-4-(oxetan-3-yloxy)phenyl]piperazine-1-carboxamide has a molecular weight of 455.54 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-[2-methyl-4-(oxetan-3-yloxy)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 122444040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).