[(2R)-pyrrolidin-2-yl]methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate

C24H24N8O2S — CID 166035498

About [(2R)-pyrrolidin-2-yl]methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate

[(2R)-pyrrolidin-2-yl]methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate (PubChem CID 166035498) has the molecular formula C24H24N8O2S and a molecular weight of 488.58 g/mol. Its IUPAC name is [(2R)-pyrrolidin-2-yl]methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [(2R)-pyrrolidin-2-yl]methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate
• PubChem CID: 166035498
• Molecular Formula: C24H24N8O2S
• Molecular Weight: 488.58 g/mol
• Exact Mass: 488.17
• IUPAC Name: [(2R)-pyrrolidin-2-yl]methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate
• SMILES: Cc1cccc(-c2nccc(Nc3ccnc(Nc4csc(C(=O)OC[C@H]5CCCN5)c4)n3)n2)n1
• InChI: InChI=1S/C24H24N8O2S/c1-15-4-2-6-18(28-15)22-26-10-7-20(31-22)30-21-8-11-27-24(32-21)29-17-12-19(35-14-17)23(33)34-13-16-5-3-9-25-16/h2,4,6-8,10-12,14,16,25H,3,5,9,13H2,1H3,(H2,26,27,29,30,31,32)/t16-/m1/s1
• InChIKey: DHLYEVRVJMOGJN-MRXNPFEDSA-N
• XLogP: 4.09
• TPSA: 126.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.58
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2R)-pyrrolidin-2-yl]methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate?

The IUPAC name of [(2R)-pyrrolidin-2-yl]methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate (CID 166035498) is [(2R)-pyrrolidin-2-yl]methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate.

What is the SMILES notation for [(2R)-pyrrolidin-2-yl]methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate?

The canonical SMILES for [(2R)-pyrrolidin-2-yl]methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate is Cc1cccc(-c2nccc(Nc3ccnc(Nc4csc(C(=O)OC[C@H]5CCCN5)c4)n3)n2)n1.

What is the InChIKey of [(2R)-pyrrolidin-2-yl]methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate?

The InChIKey is DHLYEVRVJMOGJN-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H24N8O2S/c1-15-4-2-6-18(28-15)22-26-10-7-20(31-22)30-21-8-11-27-24(32-21)29-17-12-19(35-14-17)23(33)34-13-16-5-3-9-25-16/h2,4,6-8,10-12,14,16,25H,3,5,9,13H2,1H3,(H2,26,27,29,30,31,32)/t16-/m1/s1.

What are the key properties of [(2R)-pyrrolidin-2-yl]methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate?

[(2R)-pyrrolidin-2-yl]methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate has a molecular weight of 488.58 g/mol, XLogP of 4.09, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-pyrrolidin-2-yl]methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 166035498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).