(2R)-2-amino-4-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutanamide

C24H29F2N9O3 — CID 24849722

About (2R)-2-amino-4-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutanamide

(2R)-2-amino-4-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutanamide (PubChem CID 24849722) has the molecular formula C24H29F2N9O3 and a molecular weight of 529.55 g/mol. Its IUPAC name is (2R)-2-amino-4-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutanamide.

Molecular Properties

• Compound Name: (2R)-2-amino-4-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutanamide
• PubChem CID: 24849722
• Molecular Formula: C24H29F2N9O3
• Molecular Weight: 529.55 g/mol
• Exact Mass: 529.24
• IUPAC Name: (2R)-2-amino-4-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutanamide
• SMILES: NC(=O)[C@H](N)CC(=O)N1CCN(c2cc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
• InChI: InChI=1S/C24H29F2N9O3/c25-21(26)23-29-16-3-1-2-4-17(16)35(23)24-30-18(14-19(31-24)33-9-11-38-12-10-33)32-5-7-34(8-6-32)20(36)13-15(27)22(28)37/h1-4,14-15,21H,5-13,27H2,(H2,28,37)/t15-/m1/s1
• InChIKey: JXPXGGBWPOBFQG-OAHLLOKOSA-N
• XLogP: 0.44
• TPSA: 148.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.55
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutanamide?

The IUPAC name of (2R)-2-amino-4-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutanamide (CID 24849722) is (2R)-2-amino-4-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutanamide.

What is the SMILES notation for (2R)-2-amino-4-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutanamide?

The canonical SMILES for (2R)-2-amino-4-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutanamide is NC(=O)[C@H](N)CC(=O)N1CCN(c2cc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1.

What is the InChIKey of (2R)-2-amino-4-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutanamide?

The InChIKey is JXPXGGBWPOBFQG-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H29F2N9O3/c25-21(26)23-29-16-3-1-2-4-17(16)35(23)24-30-18(14-19(31-24)33-9-11-38-12-10-33)32-5-7-34(8-6-32)20(36)13-15(27)22(28)37/h1-4,14-15,21H,5-13,27H2,(H2,28,37)/t15-/m1/s1.

What are the key properties of (2R)-2-amino-4-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutanamide?

(2R)-2-amino-4-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutanamide has a molecular weight of 529.55 g/mol, XLogP of 0.44, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-4-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 24849722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).