(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[6-(difluoromethoxy)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide

C18H20F2N8O2S — CID 122443880

About (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[6-(difluoromethoxy)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide

(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[6-(difluoromethoxy)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide (PubChem CID 122443880) has the molecular formula C18H20F2N8O2S and a molecular weight of 450.48 g/mol. Its IUPAC name is (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[6-(difluoromethoxy)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[6-(difluoromethoxy)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide
• PubChem CID: 122443880
• Molecular Formula: C18H20F2N8O2S
• Molecular Weight: 450.48 g/mol
• Exact Mass: 450.14
• IUPAC Name: (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[6-(difluoromethoxy)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide
• SMILES: Cc1nc(OC(F)F)ccc1NC(=O)N1CCN(c2nc(N)nc3scnc23)[C@@H](C)C1
• InChI: InChI=1S/C18H20F2N8O2S/c1-9-7-27(18(29)24-11-3-4-12(23-10(11)2)30-16(19)20)5-6-28(9)14-13-15(31-8-22-13)26-17(21)25-14/h3-4,8-9,16H,5-7H2,1-2H3,(H,24,29)(H2,21,25,26)/t9-/m0/s1
• InChIKey: OAGYBDMRVJYTAJ-VIFPVBQESA-N
• XLogP: 2.72
• TPSA: 122.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.48
LogP ≤ 5	2.72
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)-N-[6-(difluoromethoxy)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide?

The IUPAC name of (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[6-(difluoromethoxy)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide (CID 122443880) is (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[6-(difluoromethoxy)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide.

What is the SMILES notation for (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[6-(difluoromethoxy)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide?

The canonical SMILES for (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[6-(difluoromethoxy)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide is Cc1nc(OC(F)F)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)-N-[6-(difluoromethoxy)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide?

The InChIKey is OAGYBDMRVJYTAJ-VIFPVBQESA-N. The full InChI is InChI=1S/C18H20F2N8O2S/c1-9-7-27(18(29)24-11-3-4-12(23-10(11)2)30-16(19)20)5-6-28(9)14-13-15(31-8-22-13)26-17(21)25-14/h3-4,8-9,16H,5-7H2,1-2H3,(H,24,29)(H2,21,25,26)/t9-/m0/s1.

What are the key properties of (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[6-(difluoromethoxy)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide?

(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[6-(difluoromethoxy)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide has a molecular weight of 450.48 g/mol, XLogP of 2.72, 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)-N-[6-(difluoromethoxy)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide is sourced from PubChem (CID 122443880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).