trans-(1S,2S)-N-[6-[[(1R)-1-[6-(1-fluorocyclopropyl)-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide

C29H29FN10O3 — CID 165132897

About trans-(1S,2S)-N-[6-[[(1R)-1-[6-(1-fluorocyclopropyl)-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide

trans-(1S,2S)-N-[6-[[(1R)-1-[6-(1-fluorocyclopropyl)-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide (PubChem CID 165132897) has the molecular formula C29H29FN10O3 and a molecular weight of 584.62 g/mol. Its IUPAC name is trans-(1S,2S)-N-[6-[[(1R)-1-[6-(1-fluorocyclopropyl)-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-N-[6-[[(1R)-1-[6-(1-fluorocyclopropyl)-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
• PubChem CID: 165132897
• Molecular Formula: C29H29FN10O3
• Molecular Weight: 584.62 g/mol
• Exact Mass: 584.24
• IUPAC Name: trans-(1S,2S)-N-[6-[[(1R)-1-[6-(1-fluorocyclopropyl)-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
• SMILES: Cc1ccnc([C@H]2C[C@@H]2C(=O)Nc2cc(N[C@H](C)c3cn4cc(C5(F)CC5)cc(N5CC(=O)N(C)C5=O)c4n3)ncn2)n1
• InChI: InChI=1S/C29H29FN10O3/c1-15-4-7-31-25(34-15)18-9-19(18)27(42)37-23-10-22(32-14-33-23)35-16(2)20-12-39-11-17(29(30)5-6-29)8-21(26(39)36-20)40-13-24(41)38(3)28(40)43/h4,7-8,10-12,14,16,18-19H,5-6,9,13H2,1-3H3,(H2,32,33,35,37,42)/t16-,18+,19+/m1/s1
• InChIKey: ANFBRSKSAWLMDL-NEWSRXKRSA-N
• XLogP: 3.50
• TPSA: 150.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.62
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[6-[[(1R)-1-[6-(1-fluorocyclopropyl)-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?

The IUPAC name of trans-(1S,2S)-N-[6-[[(1R)-1-[6-(1-fluorocyclopropyl)-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide (CID 165132897) is trans-(1S,2S)-N-[6-[[(1R)-1-[6-(1-fluorocyclopropyl)-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1S,2S)-N-[6-[[(1R)-1-[6-(1-fluorocyclopropyl)-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1S,2S)-N-[6-[[(1R)-1-[6-(1-fluorocyclopropyl)-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide is Cc1ccnc([C@H]2C[C@@H]2C(=O)Nc2cc(N[C@H](C)c3cn4cc(C5(F)CC5)cc(N5CC(=O)N(C)C5=O)c4n3)ncn2)n1.

What is the InChIKey of trans-(1S,2S)-N-[6-[[(1R)-1-[6-(1-fluorocyclopropyl)-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?

The InChIKey is ANFBRSKSAWLMDL-NEWSRXKRSA-N. The full InChI is InChI=1S/C29H29FN10O3/c1-15-4-7-31-25(34-15)18-9-19(18)27(42)37-23-10-22(32-14-33-23)35-16(2)20-12-39-11-17(29(30)5-6-29)8-21(26(39)36-20)40-13-24(41)38(3)28(40)43/h4,7-8,10-12,14,16,18-19H,5-6,9,13H2,1-3H3,(H2,32,33,35,37,42)/t16-,18+,19+/m1/s1.

What are the key properties of trans-(1S,2S)-N-[6-[[(1R)-1-[6-(1-fluorocyclopropyl)-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?

trans-(1S,2S)-N-[6-[[(1R)-1-[6-(1-fluorocyclopropyl)-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide has a molecular weight of 584.62 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-N-[6-[[(1R)-1-[6-(1-fluorocyclopropyl)-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 165132897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).