4-[[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[[6-chloro-5-(dimethylsulfamoylamino)-3-pyridinyl]amino]-3-pyridinyl]methyl]morpholine

C21H27ClN10O3S — CID 59548260

About 4-[[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[[6-chloro-5-(dimethylsulfamoylamino)-3-pyridinyl]amino]-3-pyridinyl]methyl]morpholine

4-[[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[[6-chloro-5-(dimethylsulfamoylamino)-3-pyridinyl]amino]-3-pyridinyl]methyl]morpholine (PubChem CID 59548260) has the molecular formula C21H27ClN10O3S and a molecular weight of 535.03 g/mol. Its IUPAC name is 4-[[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[[6-chloro-5-(dimethylsulfamoylamino)-3-pyridinyl]amino]-3-pyridinyl]methyl]morpholine.

Molecular Properties

• Compound Name: 4-[[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[[6-chloro-5-(dimethylsulfamoylamino)-3-pyridinyl]amino]-3-pyridinyl]methyl]morpholine
• PubChem CID: 59548260
• Molecular Formula: C21H27ClN10O3S
• Molecular Weight: 535.03 g/mol
• Exact Mass: 534.17
• IUPAC Name: 4-[[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[[6-chloro-5-(dimethylsulfamoylamino)-3-pyridinyl]amino]-3-pyridinyl]methyl]morpholine
• SMILES: Cc1nc(N)nc(-c2cc(CN3CCOCC3)cnc2Nc2cnc(Cl)c(NS(=O)(=O)N(C)C)c2)n1
• InChI: InChI=1S/C21H27ClN10O3S/c1-13-26-20(29-21(23)27-13)16-8-14(12-32-4-6-35-7-5-32)10-25-19(16)28-15-9-17(18(22)24-11-15)30-36(33,34)31(2)3/h8-11,30H,4-7,12H2,1-3H3,(H,25,28)(H2,23,26,27,29)
• InChIKey: ZMAXXRHYLSDAIN-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 164.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.03
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[[6-chloro-5-(dimethylsulfamoylamino)-3-pyridinyl]amino]-3-pyridinyl]methyl]morpholine?

The IUPAC name of 4-[[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[[6-chloro-5-(dimethylsulfamoylamino)-3-pyridinyl]amino]-3-pyridinyl]methyl]morpholine (CID 59548260) is 4-[[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[[6-chloro-5-(dimethylsulfamoylamino)-3-pyridinyl]amino]-3-pyridinyl]methyl]morpholine.

What is the SMILES notation for 4-[[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[[6-chloro-5-(dimethylsulfamoylamino)-3-pyridinyl]amino]-3-pyridinyl]methyl]morpholine?

The canonical SMILES for 4-[[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[[6-chloro-5-(dimethylsulfamoylamino)-3-pyridinyl]amino]-3-pyridinyl]methyl]morpholine is Cc1nc(N)nc(-c2cc(CN3CCOCC3)cnc2Nc2cnc(Cl)c(NS(=O)(=O)N(C)C)c2)n1.

What is the InChIKey of 4-[[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[[6-chloro-5-(dimethylsulfamoylamino)-3-pyridinyl]amino]-3-pyridinyl]methyl]morpholine?

The InChIKey is ZMAXXRHYLSDAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN10O3S/c1-13-26-20(29-21(23)27-13)16-8-14(12-32-4-6-35-7-5-32)10-25-19(16)28-15-9-17(18(22)24-11-15)30-36(33,34)31(2)3/h8-11,30H,4-7,12H2,1-3H3,(H,25,28)(H2,23,26,27,29).

What are the key properties of 4-[[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[[6-chloro-5-(dimethylsulfamoylamino)-3-pyridinyl]amino]-3-pyridinyl]methyl]morpholine?

4-[[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[[6-chloro-5-(dimethylsulfamoylamino)-3-pyridinyl]amino]-3-pyridinyl]methyl]morpholine has a molecular weight of 535.03 g/mol, XLogP of 1.67, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[[6-chloro-5-(dimethylsulfamoylamino)-3-pyridinyl]amino]-3-pyridinyl]methyl]morpholine is sourced from PubChem (CID 59548260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).