3-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]imidazo[1,2-a]pyrimidine-6-carboxamide

C30H35F2N5O2 — CID 142673121

About 3-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]imidazo[1,2-a]pyrimidine-6-carboxamide

3-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]imidazo[1,2-a]pyrimidine-6-carboxamide (PubChem CID 142673121) has the molecular formula C30H35F2N5O2 and a molecular weight of 535.64 g/mol. Its IUPAC name is 3-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]imidazo[1,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 3-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]imidazo[1,2-a]pyrimidine-6-carboxamide
• PubChem CID: 142673121
• Molecular Formula: C30H35F2N5O2
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.28
• IUPAC Name: 3-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]imidazo[1,2-a]pyrimidine-6-carboxamide
• SMILES: CCCCc1cnc2ncc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc3cccc(CC)c3)cn12
• InChI: InChI=1S/C30H35F2N5O2/c1-3-5-9-26-17-35-30-34-16-23(19-37(26)30)29(39)36-27(13-22-11-24(31)14-25(32)12-22)28(38)18-33-15-21-8-6-7-20(4-2)10-21/h6-8,10-12,14,16-17,19,27-28,33,38H,3-5,9,13,15,18H2,1-2H3,(H,36,39)/t27-,28+/m0/s1
• InChIKey: DXUZDTVPGQIIBK-WUFINQPMSA-N
• XLogP: 4.40
• TPSA: 91.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]imidazo[1,2-a]pyrimidine-6-carboxamide?

The IUPAC name of 3-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]imidazo[1,2-a]pyrimidine-6-carboxamide (CID 142673121) is 3-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]imidazo[1,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 3-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]imidazo[1,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for 3-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]imidazo[1,2-a]pyrimidine-6-carboxamide is CCCCc1cnc2ncc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc3cccc(CC)c3)cn12.

What is the InChIKey of 3-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]imidazo[1,2-a]pyrimidine-6-carboxamide?

The InChIKey is DXUZDTVPGQIIBK-WUFINQPMSA-N. The full InChI is InChI=1S/C30H35F2N5O2/c1-3-5-9-26-17-35-30-34-16-23(19-37(26)30)29(39)36-27(13-22-11-24(31)14-25(32)12-22)28(38)18-33-15-21-8-6-7-20(4-2)10-21/h6-8,10-12,14,16-17,19,27-28,33,38H,3-5,9,13,15,18H2,1-2H3,(H,36,39)/t27-,28+/m0/s1.

What are the key properties of 3-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]imidazo[1,2-a]pyrimidine-6-carboxamide?

3-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]imidazo[1,2-a]pyrimidine-6-carboxamide has a molecular weight of 535.64 g/mol, XLogP of 4.40, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]imidazo[1,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 142673121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).