N-[2-chloro-5-[[3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-5-(2-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-pyridinyl]methanesulfonamide

C28H34ClN9O4S — CID 87068332

About N-[2-chloro-5-[[3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-5-(2-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-pyridinyl]methanesulfonamide

N-[2-chloro-5-[[3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-5-(2-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-pyridinyl]methanesulfonamide (PubChem CID 87068332) has the molecular formula C28H34ClN9O4S and a molecular weight of 628.16 g/mol. Its IUPAC name is N-[2-chloro-5-[[3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-5-(2-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-pyridinyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-[[3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-5-(2-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-pyridinyl]methanesulfonamide
• PubChem CID: 87068332
• Molecular Formula: C28H34ClN9O4S
• Molecular Weight: 628.16 g/mol
• Exact Mass: 627.21
• IUPAC Name: N-[2-chloro-5-[[3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-5-(2-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-pyridinyl]methanesulfonamide
• SMILES: Cc1nc(-c2cc(CCN3CCOCC3)cnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)c2ncn(C3CCCCO3)c2n1
• InChI: InChI=1S/C28H34ClN9O4S/c1-18-33-24(25-28(34-18)38(17-32-25)23-5-3-4-10-42-23)21-13-19(6-7-37-8-11-41-12-9-37)15-31-27(21)35-20-14-22(26(29)30-16-20)36-43(2,39)40/h13-17,23,36H,3-12H2,1-2H3,(H,31,35)
• InChIKey: OPWKKDNXHUOXQP-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 149.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.16
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[[3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-5-(2-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-pyridinyl]methanesulfonamide?

The IUPAC name of N-[2-chloro-5-[[3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-5-(2-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-pyridinyl]methanesulfonamide (CID 87068332) is N-[2-chloro-5-[[3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-5-(2-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-pyridinyl]methanesulfonamide.

What is the SMILES notation for N-[2-chloro-5-[[3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-5-(2-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-pyridinyl]methanesulfonamide?

The canonical SMILES for N-[2-chloro-5-[[3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-5-(2-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-pyridinyl]methanesulfonamide is Cc1nc(-c2cc(CCN3CCOCC3)cnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)c2ncn(C3CCCCO3)c2n1.

What is the InChIKey of N-[2-chloro-5-[[3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-5-(2-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-pyridinyl]methanesulfonamide?

The InChIKey is OPWKKDNXHUOXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN9O4S/c1-18-33-24(25-28(34-18)38(17-32-25)23-5-3-4-10-42-23)21-13-19(6-7-37-8-11-41-12-9-37)15-31-27(21)35-20-14-22(26(29)30-16-20)36-43(2,39)40/h13-17,23,36H,3-12H2,1-2H3,(H,31,35).

What are the key properties of N-[2-chloro-5-[[3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-5-(2-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-pyridinyl]methanesulfonamide?

N-[2-chloro-5-[[3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-5-(2-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-pyridinyl]methanesulfonamide has a molecular weight of 628.16 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-[[3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-5-(2-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 87068332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).