[(3S)-pyrrolidin-3-yl] 1-[[5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]azetidine-3-carboxylate

C29H31N9O2 — CID 167660920

About [(3S)-pyrrolidin-3-yl] 1-[[5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]azetidine-3-carboxylate

[(3S)-pyrrolidin-3-yl] 1-[[5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]azetidine-3-carboxylate (PubChem CID 167660920) has the molecular formula C29H31N9O2 and a molecular weight of 537.63 g/mol. Its IUPAC name is [(3S)-pyrrolidin-3-yl] 1-[[5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]azetidine-3-carboxylate.

Molecular Properties

• Compound Name: [(3S)-pyrrolidin-3-yl] 1-[[5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]azetidine-3-carboxylate
• PubChem CID: 167660920
• Molecular Formula: C29H31N9O2
• Molecular Weight: 537.63 g/mol
• Exact Mass: 537.26
• IUPAC Name: [(3S)-pyrrolidin-3-yl] 1-[[5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]azetidine-3-carboxylate
• SMILES: Cc1cccc(-c2nccc(Nc3ccnc(Cc4cncc(CN5CC(C(=O)O[C@H]6CCNC6)C5)c4)n3)n2)n1
• InChI: InChI=1S/C29H31N9O2/c1-19-3-2-4-24(34-19)28-33-10-7-26(37-28)35-25-6-9-32-27(36-25)12-20-11-21(14-31-13-20)16-38-17-22(18-38)29(39)40-23-5-8-30-15-23/h2-4,6-7,9-11,13-14,22-23,30H,5,8,12,15-18H2,1H3,(H,32,33,35,36,37)/t23-/m0/s1
• InChIKey: RYHWKMZSRAGZJX-QHCPKHFHSA-N
• XLogP: 2.70
• TPSA: 130.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.63
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(3S)-pyrrolidin-3-yl] 1-[[5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]azetidine-3-carboxylate?

The IUPAC name of [(3S)-pyrrolidin-3-yl] 1-[[5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]azetidine-3-carboxylate (CID 167660920) is [(3S)-pyrrolidin-3-yl] 1-[[5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]azetidine-3-carboxylate.

What is the SMILES notation for [(3S)-pyrrolidin-3-yl] 1-[[5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]azetidine-3-carboxylate?

The canonical SMILES for [(3S)-pyrrolidin-3-yl] 1-[[5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]azetidine-3-carboxylate is Cc1cccc(-c2nccc(Nc3ccnc(Cc4cncc(CN5CC(C(=O)O[C@H]6CCNC6)C5)c4)n3)n2)n1.

What is the InChIKey of [(3S)-pyrrolidin-3-yl] 1-[[5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]azetidine-3-carboxylate?

The InChIKey is RYHWKMZSRAGZJX-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H31N9O2/c1-19-3-2-4-24(34-19)28-33-10-7-26(37-28)35-25-6-9-32-27(36-25)12-20-11-21(14-31-13-20)16-38-17-22(18-38)29(39)40-23-5-8-30-15-23/h2-4,6-7,9-11,13-14,22-23,30H,5,8,12,15-18H2,1H3,(H,32,33,35,36,37)/t23-/m0/s1.

What are the key properties of [(3S)-pyrrolidin-3-yl] 1-[[5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]azetidine-3-carboxylate?

[(3S)-pyrrolidin-3-yl] 1-[[5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]azetidine-3-carboxylate has a molecular weight of 537.63 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-pyrrolidin-3-yl] 1-[[5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]azetidine-3-carboxylate is sourced from PubChem (CID 167660920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).