trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-[2,4-dioxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]methylamino]-5-fluoropyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide

C36H35FN10O4 — CID 165131796

About trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-[2,4-dioxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]methylamino]-5-fluoropyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide

trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-[2,4-dioxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]methylamino]-5-fluoropyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide (PubChem CID 165131796) has the molecular formula C36H35FN10O4 and a molecular weight of 690.74 g/mol. Its IUPAC name is trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-[2,4-dioxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]methylamino]-5-fluoropyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-[2,4-dioxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]methylamino]-5-fluoropyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
• PubChem CID: 165131796
• Molecular Formula: C36H35FN10O4
• Molecular Weight: 690.74 g/mol
• Exact Mass: 690.28
• IUPAC Name: trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-[2,4-dioxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]methylamino]-5-fluoropyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
• SMILES: Cc1ccnc([C@H]2C[C@@H]2C(=O)Nc2ncc(F)c(NCc3cn4cc(C5CC5)cc(N5CC(=O)N(CCOCc6ccccc6)C5=O)c4n3)n2)n1
• InChI: InChI=1S/C36H35FN10O4/c1-21-9-10-38-31(41-21)26-14-27(26)34(49)44-35-40-16-28(37)32(43-35)39-15-25-18-45-17-24(23-7-8-23)13-29(33(45)42-25)47-19-30(48)46(36(47)50)11-12-51-20-22-5-3-2-4-6-22/h2-6,9-10,13,16-18,23,26-27H,7-8,11-12,14-15,19-20H2,1H3,(H2,39,40,43,44,49)/t26-,27-/m0/s1
• InChIKey: XVNSMZPJMWJFPX-SVBPBHIXSA-N
• XLogP: 4.58
• TPSA: 159.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.74
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-[2,4-dioxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]methylamino]-5-fluoropyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?

The IUPAC name of trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-[2,4-dioxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]methylamino]-5-fluoropyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide (CID 165131796) is trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-[2,4-dioxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]methylamino]-5-fluoropyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-[2,4-dioxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]methylamino]-5-fluoropyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-[2,4-dioxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]methylamino]-5-fluoropyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide is Cc1ccnc([C@H]2C[C@@H]2C(=O)Nc2ncc(F)c(NCc3cn4cc(C5CC5)cc(N5CC(=O)N(CCOCc6ccccc6)C5=O)c4n3)n2)n1.

What is the InChIKey of trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-[2,4-dioxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]methylamino]-5-fluoropyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?

The InChIKey is XVNSMZPJMWJFPX-SVBPBHIXSA-N. The full InChI is InChI=1S/C36H35FN10O4/c1-21-9-10-38-31(41-21)26-14-27(26)34(49)44-35-40-16-28(37)32(43-35)39-15-25-18-45-17-24(23-7-8-23)13-29(33(45)42-25)47-19-30(48)46(36(47)50)11-12-51-20-22-5-3-2-4-6-22/h2-6,9-10,13,16-18,23,26-27H,7-8,11-12,14-15,19-20H2,1H3,(H2,39,40,43,44,49)/t26-,27-/m0/s1.

What are the key properties of trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-[2,4-dioxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]methylamino]-5-fluoropyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?

trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-[2,4-dioxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]methylamino]-5-fluoropyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide has a molecular weight of 690.74 g/mol, XLogP of 4.58, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-[2,4-dioxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]methylamino]-5-fluoropyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 165131796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).