[(3S)-1-methylpyrrolidin-3-yl] (3R)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]piperidine-3-carboxylate

C33H38N8O2 — CID 167574989

About [(3S)-1-methylpyrrolidin-3-yl] (3R)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]piperidine-3-carboxylate

[(3S)-1-methylpyrrolidin-3-yl] (3R)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]piperidine-3-carboxylate (PubChem CID 167574989) has the molecular formula C33H38N8O2 and a molecular weight of 578.72 g/mol. Its IUPAC name is [(3S)-1-methylpyrrolidin-3-yl] (3R)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: [(3S)-1-methylpyrrolidin-3-yl] (3R)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]piperidine-3-carboxylate
• PubChem CID: 167574989
• Molecular Formula: C33H38N8O2
• Molecular Weight: 578.72 g/mol
• Exact Mass: 578.31
• IUPAC Name: [(3S)-1-methylpyrrolidin-3-yl] (3R)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]piperidine-3-carboxylate
• SMILES: Cc1cccc(-c2nccc(Nc3ccnc(Cc4ccc(CN5CCC[C@@H](C(=O)O[C@H]6CCN(C)C6)C5)cc4)n3)n2)n1
• InChI: InChI=1S/C33H38N8O2/c1-23-5-3-7-28(36-23)32-35-16-13-30(39-32)37-29-12-15-34-31(38-29)19-24-8-10-25(11-9-24)20-41-17-4-6-26(21-41)33(42)43-27-14-18-40(2)22-27/h3,5,7-13,15-16,26-27H,4,6,14,17-22H2,1-2H3,(H,34,35,37,38,39)/t26-,27+/m1/s1
• InChIKey: GKHUUGPDNMTORV-SXOMAYOGSA-N
• XLogP: 4.43
• TPSA: 109.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.72
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-methylpyrrolidin-3-yl] (3R)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]piperidine-3-carboxylate?

The IUPAC name of [(3S)-1-methylpyrrolidin-3-yl] (3R)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]piperidine-3-carboxylate (CID 167574989) is [(3S)-1-methylpyrrolidin-3-yl] (3R)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]piperidine-3-carboxylate.

What is the SMILES notation for [(3S)-1-methylpyrrolidin-3-yl] (3R)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]piperidine-3-carboxylate?

The canonical SMILES for [(3S)-1-methylpyrrolidin-3-yl] (3R)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]piperidine-3-carboxylate is Cc1cccc(-c2nccc(Nc3ccnc(Cc4ccc(CN5CCC[C@@H](C(=O)O[C@H]6CCN(C)C6)C5)cc4)n3)n2)n1.

What is the InChIKey of [(3S)-1-methylpyrrolidin-3-yl] (3R)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]piperidine-3-carboxylate?

The InChIKey is GKHUUGPDNMTORV-SXOMAYOGSA-N. The full InChI is InChI=1S/C33H38N8O2/c1-23-5-3-7-28(36-23)32-35-16-13-30(39-32)37-29-12-15-34-31(38-29)19-24-8-10-25(11-9-24)20-41-17-4-6-26(21-41)33(42)43-27-14-18-40(2)22-27/h3,5,7-13,15-16,26-27H,4,6,14,17-22H2,1-2H3,(H,34,35,37,38,39)/t26-,27+/m1/s1.

What are the key properties of [(3S)-1-methylpyrrolidin-3-yl] (3R)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]piperidine-3-carboxylate?

[(3S)-1-methylpyrrolidin-3-yl] (3R)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]piperidine-3-carboxylate has a molecular weight of 578.72 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-methylpyrrolidin-3-yl] (3R)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]piperidine-3-carboxylate is sourced from PubChem (CID 167574989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).