N-[2-[[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-[5-(methylamino)pentyl]amino]ethyl]formamide

C21H32F2N10O2 — CID 165401929

About N-[2-[[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-[5-(methylamino)pentyl]amino]ethyl]formamide

N-[2-[[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-[5-(methylamino)pentyl]amino]ethyl]formamide (PubChem CID 165401929) has the molecular formula C21H32F2N10O2 and a molecular weight of 494.55 g/mol. Its IUPAC name is N-[2-[[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-[5-(methylamino)pentyl]amino]ethyl]formamide.

Molecular Properties

• Compound Name: N-[2-[[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-[5-(methylamino)pentyl]amino]ethyl]formamide
• PubChem CID: 165401929
• Molecular Formula: C21H32F2N10O2
• Molecular Weight: 494.55 g/mol
• Exact Mass: 494.27
• IUPAC Name: N-[2-[[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-[5-(methylamino)pentyl]amino]ethyl]formamide
• SMILES: CNCCCCCN(CCNC=O)c1nc(-c2cnc(N)nc2C(F)F)nc(N2CCOCC2)n1
• InChI: InChI=1S/C21H32F2N10O2/c1-25-5-3-2-4-7-32(8-6-26-14-34)20-29-18(15-13-27-19(24)28-16(15)17(22)23)30-21(31-20)33-9-11-35-12-10-33/h13-14,17,25H,2-12H2,1H3,(H,26,34)(H2,24,27,28)
• InChIKey: CVWFGXYJNPZDJJ-UHFFFAOYSA-N
• XLogP: 0.63
• TPSA: 147.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.55
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-[5-(methylamino)pentyl]amino]ethyl]formamide?

The IUPAC name of N-[2-[[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-[5-(methylamino)pentyl]amino]ethyl]formamide (CID 165401929) is N-[2-[[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-[5-(methylamino)pentyl]amino]ethyl]formamide.

What is the SMILES notation for N-[2-[[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-[5-(methylamino)pentyl]amino]ethyl]formamide?

The canonical SMILES for N-[2-[[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-[5-(methylamino)pentyl]amino]ethyl]formamide is CNCCCCCN(CCNC=O)c1nc(-c2cnc(N)nc2C(F)F)nc(N2CCOCC2)n1.

What is the InChIKey of N-[2-[[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-[5-(methylamino)pentyl]amino]ethyl]formamide?

The InChIKey is CVWFGXYJNPZDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F2N10O2/c1-25-5-3-2-4-7-32(8-6-26-14-34)20-29-18(15-13-27-19(24)28-16(15)17(22)23)30-21(31-20)33-9-11-35-12-10-33/h13-14,17,25H,2-12H2,1H3,(H,26,34)(H2,24,27,28).

What are the key properties of N-[2-[[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-[5-(methylamino)pentyl]amino]ethyl]formamide?

N-[2-[[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-[5-(methylamino)pentyl]amino]ethyl]formamide has a molecular weight of 494.55 g/mol, XLogP of 0.63, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-[5-(methylamino)pentyl]amino]ethyl]formamide is sourced from PubChem (CID 165401929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).