amino 2-[methyl-[[9-methyl-6-morpholin-4-yl-2-[4-(piperidin-1-ylmethyl)phenyl]purin-8-yl]methyl]amino]pyrimidine-5-carboxylate

C29H36N10O3 — CID 134515227

About amino 2-[methyl-[[9-methyl-6-morpholin-4-yl-2-[4-(piperidin-1-ylmethyl)phenyl]purin-8-yl]methyl]amino]pyrimidine-5-carboxylate

amino 2-[methyl-[[9-methyl-6-morpholin-4-yl-2-[4-(piperidin-1-ylmethyl)phenyl]purin-8-yl]methyl]amino]pyrimidine-5-carboxylate (PubChem CID 134515227) has the molecular formula C29H36N10O3 and a molecular weight of 572.67 g/mol. Its IUPAC name is amino 2-[methyl-[[9-methyl-6-morpholin-4-yl-2-[4-(piperidin-1-ylmethyl)phenyl]purin-8-yl]methyl]amino]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: amino 2-[methyl-[[9-methyl-6-morpholin-4-yl-2-[4-(piperidin-1-ylmethyl)phenyl]purin-8-yl]methyl]amino]pyrimidine-5-carboxylate
• PubChem CID: 134515227
• Molecular Formula: C29H36N10O3
• Molecular Weight: 572.67 g/mol
• Exact Mass: 572.30
• IUPAC Name: amino 2-[methyl-[[9-methyl-6-morpholin-4-yl-2-[4-(piperidin-1-ylmethyl)phenyl]purin-8-yl]methyl]amino]pyrimidine-5-carboxylate
• SMILES: CN(Cc1nc2c(N3CCOCC3)nc(-c3ccc(CN4CCCCC4)cc3)nc2n1C)c1ncc(C(=O)ON)cn1
• InChI: InChI=1S/C29H36N10O3/c1-36(29-31-16-22(17-32-29)28(40)42-30)19-23-33-24-26(37(23)2)34-25(35-27(24)39-12-14-41-15-13-39)21-8-6-20(7-9-21)18-38-10-4-3-5-11-38/h6-9,16-17H,3-5,10-15,18-19,30H2,1-2H3
• InChIKey: HKJLYOJNSJQBTL-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 140.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.67
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of amino 2-[methyl-[[9-methyl-6-morpholin-4-yl-2-[4-(piperidin-1-ylmethyl)phenyl]purin-8-yl]methyl]amino]pyrimidine-5-carboxylate?

The IUPAC name of amino 2-[methyl-[[9-methyl-6-morpholin-4-yl-2-[4-(piperidin-1-ylmethyl)phenyl]purin-8-yl]methyl]amino]pyrimidine-5-carboxylate (CID 134515227) is amino 2-[methyl-[[9-methyl-6-morpholin-4-yl-2-[4-(piperidin-1-ylmethyl)phenyl]purin-8-yl]methyl]amino]pyrimidine-5-carboxylate.

What is the SMILES notation for amino 2-[methyl-[[9-methyl-6-morpholin-4-yl-2-[4-(piperidin-1-ylmethyl)phenyl]purin-8-yl]methyl]amino]pyrimidine-5-carboxylate?

The canonical SMILES for amino 2-[methyl-[[9-methyl-6-morpholin-4-yl-2-[4-(piperidin-1-ylmethyl)phenyl]purin-8-yl]methyl]amino]pyrimidine-5-carboxylate is CN(Cc1nc2c(N3CCOCC3)nc(-c3ccc(CN4CCCCC4)cc3)nc2n1C)c1ncc(C(=O)ON)cn1.

What is the InChIKey of amino 2-[methyl-[[9-methyl-6-morpholin-4-yl-2-[4-(piperidin-1-ylmethyl)phenyl]purin-8-yl]methyl]amino]pyrimidine-5-carboxylate?

The InChIKey is HKJLYOJNSJQBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N10O3/c1-36(29-31-16-22(17-32-29)28(40)42-30)19-23-33-24-26(37(23)2)34-25(35-27(24)39-12-14-41-15-13-39)21-8-6-20(7-9-21)18-38-10-4-3-5-11-38/h6-9,16-17H,3-5,10-15,18-19,30H2,1-2H3.

What are the key properties of amino 2-[methyl-[[9-methyl-6-morpholin-4-yl-2-[4-(piperidin-1-ylmethyl)phenyl]purin-8-yl]methyl]amino]pyrimidine-5-carboxylate?

amino 2-[methyl-[[9-methyl-6-morpholin-4-yl-2-[4-(piperidin-1-ylmethyl)phenyl]purin-8-yl]methyl]amino]pyrimidine-5-carboxylate has a molecular weight of 572.67 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for amino 2-[methyl-[[9-methyl-6-morpholin-4-yl-2-[4-(piperidin-1-ylmethyl)phenyl]purin-8-yl]methyl]amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 134515227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).