tert-butyl 5-[7-[2-[[(2S)-2-acetyloxypropanoyl]amino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C26H31N7O5 — CID 68908118

About tert-butyl 5-[7-[2-[[(2S)-2-acetyloxypropanoyl]amino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-[7-[2-[[(2S)-2-acetyloxypropanoyl]amino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 68908118) has the molecular formula C26H31N7O5 and a molecular weight of 521.58 g/mol. Its IUPAC name is tert-butyl 5-[7-[2-[[(2S)-2-acetyloxypropanoyl]amino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[7-[2-[[(2S)-2-acetyloxypropanoyl]amino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 68908118
• Molecular Formula: C26H31N7O5
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.24
• IUPAC Name: tert-butyl 5-[7-[2-[[(2S)-2-acetyloxypropanoyl]amino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC(=O)O[C@@H](C)C(=O)Nc1cc(-c2cc3nccn3c(N3CC4CC3CN4C(=O)OC(C)(C)C)n2)ccn1
• InChI: InChI=1S/C26H31N7O5/c1-15(37-16(2)34)23(35)30-21-10-17(6-7-27-21)20-12-22-28-8-9-31(22)24(29-20)32-13-19-11-18(32)14-33(19)25(36)38-26(3,4)5/h6-10,12,15,18-19H,11,13-14H2,1-5H3,(H,27,30,35)/t15-,18?,19?/m0/s1
• InChIKey: OLVFTQLRMNROFC-MNNVXMFVSA-N
• XLogP: 2.88
• TPSA: 131.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[7-[2-[[(2S)-2-acetyloxypropanoyl]amino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl 5-[7-[2-[[(2S)-2-acetyloxypropanoyl]amino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 68908118) is tert-butyl 5-[7-[2-[[(2S)-2-acetyloxypropanoyl]amino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[7-[2-[[(2S)-2-acetyloxypropanoyl]amino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 5-[7-[2-[[(2S)-2-acetyloxypropanoyl]amino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(=O)O[C@@H](C)C(=O)Nc1cc(-c2cc3nccn3c(N3CC4CC3CN4C(=O)OC(C)(C)C)n2)ccn1.

What is the InChIKey of tert-butyl 5-[7-[2-[[(2S)-2-acetyloxypropanoyl]amino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is OLVFTQLRMNROFC-MNNVXMFVSA-N. The full InChI is InChI=1S/C26H31N7O5/c1-15(37-16(2)34)23(35)30-21-10-17(6-7-27-21)20-12-22-28-8-9-31(22)24(29-20)32-13-19-11-18(32)14-33(19)25(36)38-26(3,4)5/h6-10,12,15,18-19H,11,13-14H2,1-5H3,(H,27,30,35)/t15-,18?,19?/m0/s1.

What are the key properties of tert-butyl 5-[7-[2-[[(2S)-2-acetyloxypropanoyl]amino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl 5-[7-[2-[[(2S)-2-acetyloxypropanoyl]amino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 521.58 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[7-[2-[[(2S)-2-acetyloxypropanoyl]amino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 68908118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).