(2S)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one

C29H37F2N9O3 — CID 118892277

About (2S)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one

(2S)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one (PubChem CID 118892277) has the molecular formula C29H37F2N9O3 and a molecular weight of 597.67 g/mol. Its IUPAC name is (2S)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: (2S)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one
• PubChem CID: 118892277
• Molecular Formula: C29H37F2N9O3
• Molecular Weight: 597.67 g/mol
• Exact Mass: 597.30
• IUPAC Name: (2S)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one
• SMILES: C[C@H](Nc1nc(N2CCOCC2)cc(-n2c(C(F)F)nc3ccccc32)n1)C(=O)N1CCN(CC(=O)N2CCCC2)CC1
• InChI: InChI=1S/C29H37F2N9O3/c1-20(28(42)39-12-10-36(11-13-39)19-25(41)38-8-4-5-9-38)32-29-34-23(37-14-16-43-17-15-37)18-24(35-29)40-22-7-3-2-6-21(22)33-27(40)26(30)31/h2-3,6-7,18,20,26H,4-5,8-17,19H2,1H3,(H,32,34,35)/t20-/m0/s1
• InChIKey: OTKLWEMNAAIRLC-FQEVSTJZSA-N
• XLogP: 2.16
• TPSA: 111.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.67
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one?

The IUPAC name of (2S)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one (CID 118892277) is (2S)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one.

What is the SMILES notation for (2S)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one?

The canonical SMILES for (2S)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one is C[C@H](Nc1nc(N2CCOCC2)cc(-n2c(C(F)F)nc3ccccc32)n1)C(=O)N1CCN(CC(=O)N2CCCC2)CC1.

What is the InChIKey of (2S)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one?

The InChIKey is OTKLWEMNAAIRLC-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H37F2N9O3/c1-20(28(42)39-12-10-36(11-13-39)19-25(41)38-8-4-5-9-38)32-29-34-23(37-14-16-43-17-15-37)18-24(35-29)40-22-7-3-2-6-21(22)33-27(40)26(30)31/h2-3,6-7,18,20,26H,4-5,8-17,19H2,1H3,(H,32,34,35)/t20-/m0/s1.

What are the key properties of (2S)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one?

(2S)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one has a molecular weight of 597.67 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 118892277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).