N-[[4-[bis(prop-2-ynyl)amino]cyclohexyl]methyl]-4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-amine

C29H33F2N7O — CID 88569366

About N-[[4-[bis(prop-2-ynyl)amino]cyclohexyl]methyl]-4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-amine

N-[[4-[bis(prop-2-ynyl)amino]cyclohexyl]methyl]-4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-amine (PubChem CID 88569366) has the molecular formula C29H33F2N7O and a molecular weight of 533.63 g/mol. Its IUPAC name is N-[[4-[bis(prop-2-ynyl)amino]cyclohexyl]methyl]-4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[[4-[bis(prop-2-ynyl)amino]cyclohexyl]methyl]-4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-amine
• PubChem CID: 88569366
• Molecular Formula: C29H33F2N7O
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.27
• IUPAC Name: N-[[4-[bis(prop-2-ynyl)amino]cyclohexyl]methyl]-4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-amine
• SMILES: C#CCN(CC#C)C1CCC(CNc2nc(N3CCOCC3)cc(-n3c(C(F)F)nc4ccccc43)n2)CC1
• InChI: InChI=1S/C29H33F2N7O/c1-3-13-36(14-4-2)22-11-9-21(10-12-22)20-32-29-34-25(37-15-17-39-18-16-37)19-26(35-29)38-24-8-6-5-7-23(24)33-28(38)27(30)31/h1-2,5-8,19,21-22,27H,9-18,20H2,(H,32,34,35)
• InChIKey: YSORWEODFDNRTM-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 71.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[bis(prop-2-ynyl)amino]cyclohexyl]methyl]-4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-amine?

The IUPAC name of N-[[4-[bis(prop-2-ynyl)amino]cyclohexyl]methyl]-4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-amine (CID 88569366) is N-[[4-[bis(prop-2-ynyl)amino]cyclohexyl]methyl]-4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-amine.

What is the SMILES notation for N-[[4-[bis(prop-2-ynyl)amino]cyclohexyl]methyl]-4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-amine?

The canonical SMILES for N-[[4-[bis(prop-2-ynyl)amino]cyclohexyl]methyl]-4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-amine is C#CCN(CC#C)C1CCC(CNc2nc(N3CCOCC3)cc(-n3c(C(F)F)nc4ccccc43)n2)CC1.

What is the InChIKey of N-[[4-[bis(prop-2-ynyl)amino]cyclohexyl]methyl]-4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-amine?

The InChIKey is YSORWEODFDNRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N7O/c1-3-13-36(14-4-2)22-11-9-21(10-12-22)20-32-29-34-25(37-15-17-39-18-16-37)19-26(35-29)38-24-8-6-5-7-23(24)33-28(38)27(30)31/h1-2,5-8,19,21-22,27H,9-18,20H2,(H,32,34,35).

What are the key properties of N-[[4-[bis(prop-2-ynyl)amino]cyclohexyl]methyl]-4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-amine?

N-[[4-[bis(prop-2-ynyl)amino]cyclohexyl]methyl]-4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 533.63 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[bis(prop-2-ynyl)amino]cyclohexyl]methyl]-4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 88569366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).