azetidin-3-ylmethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate

C32H39N9O5S — CID 167584033

About azetidin-3-ylmethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate

azetidin-3-ylmethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate (PubChem CID 167584033) has the molecular formula C32H39N9O5S and a molecular weight of 661.79 g/mol. Its IUPAC name is azetidin-3-ylmethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate.

Molecular Properties

• Compound Name: azetidin-3-ylmethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate
• PubChem CID: 167584033
• Molecular Formula: C32H39N9O5S
• Molecular Weight: 661.79 g/mol
• Exact Mass: 661.28
• IUPAC Name: azetidin-3-ylmethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(CO)C1.Cc1cccc(-c2nccc(Nc3ccnc(Nc4csc(C(=O)OCC5CNC5)c4)n3)n2)n1
• InChI: InChI=1S/C23H22N8O2S.C9H17NO3/c1-14-3-2-4-17(27-14)21-25-7-5-19(30-21)29-20-6-8-26-23(31-20)28-16-9-18(34-13-16)22(32)33-12-15-10-24-11-15;1-9(2,3)13-8(12)10-4-7(5-10)6-11/h2-9,13,15,24H,10-12H2,1H3,(H2,25,26,28,29,30,31);7,11H,4-6H2,1-3H3
• InChIKey: HNXWBDYFFOTMFK-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 176.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.79
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of azetidin-3-ylmethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate?

The IUPAC name of azetidin-3-ylmethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate (CID 167584033) is azetidin-3-ylmethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate.

What is the SMILES notation for azetidin-3-ylmethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate?

The canonical SMILES for azetidin-3-ylmethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CO)C1.Cc1cccc(-c2nccc(Nc3ccnc(Nc4csc(C(=O)OCC5CNC5)c4)n3)n2)n1.

What is the InChIKey of azetidin-3-ylmethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate?

The InChIKey is HNXWBDYFFOTMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O2S.C9H17NO3/c1-14-3-2-4-17(27-14)21-25-7-5-19(30-21)29-20-6-8-26-23(31-20)28-16-9-18(34-13-16)22(32)33-12-15-10-24-11-15;1-9(2,3)13-8(12)10-4-7(5-10)6-11/h2-9,13,15,24H,10-12H2,1H3,(H2,25,26,28,29,30,31);7,11H,4-6H2,1-3H3.

What are the key properties of azetidin-3-ylmethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate?

azetidin-3-ylmethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate has a molecular weight of 661.79 g/mol, XLogP of 4.41, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for azetidin-3-ylmethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate is sourced from PubChem (CID 167584033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).