1-[(1S,2S)-2-[[2-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-3-methylbutan-1-one

C28H37F4N5O — CID 58464696

About 1-[(1S,2S)-2-[[2-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-3-methylbutan-1-one

1-[(1S,2S)-2-[[2-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-3-methylbutan-1-one (PubChem CID 58464696) has the molecular formula C28H37F4N5O and a molecular weight of 535.63 g/mol. Its IUPAC name is 1-[(1S,2S)-2-[[2-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 1-[(1S,2S)-2-[[2-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-3-methylbutan-1-one
• PubChem CID: 58464696
• Molecular Formula: C28H37F4N5O
• Molecular Weight: 535.63 g/mol
• Exact Mass: 535.29
• IUPAC Name: 1-[(1S,2S)-2-[[2-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-3-methylbutan-1-one
• SMILES: CC(C)CC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(N3CCCN(C)CC3)c(F)c2)ncc1C(F)(F)F
• InChI: InChI=1S/C28H37F4N5O/c1-18(2)14-26(38)21-7-4-6-19(21)15-24-22(28(30,31)32)17-33-27(35-24)34-20-8-9-25(23(29)16-20)37-11-5-10-36(3)12-13-37/h8-9,16-19,21H,4-7,10-15H2,1-3H3,(H,33,34,35)/t19-,21-/m0/s1
• InChIKey: XGNAMQRXHBYMEG-FPOVZHCZSA-N
• XLogP: 6.09
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.63
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-[[2-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-3-methylbutan-1-one?

The IUPAC name of 1-[(1S,2S)-2-[[2-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-3-methylbutan-1-one (CID 58464696) is 1-[(1S,2S)-2-[[2-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-3-methylbutan-1-one.

What is the SMILES notation for 1-[(1S,2S)-2-[[2-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-3-methylbutan-1-one?

The canonical SMILES for 1-[(1S,2S)-2-[[2-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-3-methylbutan-1-one is CC(C)CC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(N3CCCN(C)CC3)c(F)c2)ncc1C(F)(F)F.

What is the InChIKey of 1-[(1S,2S)-2-[[2-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-3-methylbutan-1-one?

The InChIKey is XGNAMQRXHBYMEG-FPOVZHCZSA-N. The full InChI is InChI=1S/C28H37F4N5O/c1-18(2)14-26(38)21-7-4-6-19(21)15-24-22(28(30,31)32)17-33-27(35-24)34-20-8-9-25(23(29)16-20)37-11-5-10-36(3)12-13-37/h8-9,16-19,21H,4-7,10-15H2,1-3H3,(H,33,34,35)/t19-,21-/m0/s1.

What are the key properties of 1-[(1S,2S)-2-[[2-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-3-methylbutan-1-one?

1-[(1S,2S)-2-[[2-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-3-methylbutan-1-one has a molecular weight of 535.63 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,2S)-2-[[2-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-3-methylbutan-1-one is sourced from PubChem (CID 58464696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).