1-methyl-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]azetidine-3-carboxamide

C19H27N7OS — CID 176723550

About 1-methyl-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]azetidine-3-carboxamide

1-methyl-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]azetidine-3-carboxamide (PubChem CID 176723550) has the molecular formula C19H27N7OS and a molecular weight of 401.54 g/mol. Its IUPAC name is 1-methyl-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]azetidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-methyl-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]azetidine-3-carboxamide
• PubChem CID: 176723550
• Molecular Formula: C19H27N7OS
• Molecular Weight: 401.54 g/mol
• Exact Mass: 401.20
• IUPAC Name: 1-methyl-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]azetidine-3-carboxamide
• SMILES: Cc1cc(Nc2ncc(C)c(N3CC(C)(CNC(=O)C4CN(C)C4)C3)n2)sn1
• InChI: InChI=1S/C19H27N7OS/c1-12-6-20-18(22-15-5-13(2)24-28-15)23-16(12)26-10-19(3,11-26)9-21-17(27)14-7-25(4)8-14/h5-6,14H,7-11H2,1-4H3,(H,21,27)(H,20,22,23)
• InChIKey: JQKBKFWIFVZSLN-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 86.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.54
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]azetidine-3-carboxamide?

The IUPAC name of 1-methyl-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]azetidine-3-carboxamide (CID 176723550) is 1-methyl-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]azetidine-3-carboxamide.

What is the SMILES notation for 1-methyl-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]azetidine-3-carboxamide?

The canonical SMILES for 1-methyl-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]azetidine-3-carboxamide is Cc1cc(Nc2ncc(C)c(N3CC(C)(CNC(=O)C4CN(C)C4)C3)n2)sn1.

What is the InChIKey of 1-methyl-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]azetidine-3-carboxamide?

The InChIKey is JQKBKFWIFVZSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7OS/c1-12-6-20-18(22-15-5-13(2)24-28-15)23-16(12)26-10-19(3,11-26)9-21-17(27)14-7-25(4)8-14/h5-6,14H,7-11H2,1-4H3,(H,21,27)(H,20,22,23).

What are the key properties of 1-methyl-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]azetidine-3-carboxamide?

1-methyl-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]azetidine-3-carboxamide has a molecular weight of 401.54 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]azetidine-3-carboxamide is sourced from PubChem (CID 176723550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).