5-[[2-[4-[[[2-cyano-8-(3-cyano-2-methylphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]-8-[2-(hydroxymethyl)-3-pyridinyl]imidazo[1,2-c]pyrimidine-2-carbonitrile

C46H32F2N12O3 — CID 167055534

About 5-[[2-[4-[[[2-cyano-8-(3-cyano-2-methylphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]-8-[2-(hydroxymethyl)-3-pyridinyl]imidazo[1,2-c]pyrimidine-2-carbonitrile

5-[[2-[4-[[[2-cyano-8-(3-cyano-2-methylphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]-8-[2-(hydroxymethyl)-3-pyridinyl]imidazo[1,2-c]pyrimidine-2-carbonitrile (PubChem CID 167055534) has the molecular formula C46H32F2N12O3 and a molecular weight of 838.84 g/mol. Its IUPAC name is 5-[[2-[4-[[[2-cyano-8-(3-cyano-2-methylphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]-8-[2-(hydroxymethyl)-3-pyridinyl]imidazo[1,2-c]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[[2-[4-[[[2-cyano-8-(3-cyano-2-methylphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]-8-[2-(hydroxymethyl)-3-pyridinyl]imidazo[1,2-c]pyrimidine-2-carbonitrile
• PubChem CID: 167055534
• Molecular Formula: C46H32F2N12O3
• Molecular Weight: 838.84 g/mol
• Exact Mass: 838.27
• IUPAC Name: 5-[[2-[4-[[[2-cyano-8-(3-cyano-2-methylphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]-8-[2-(hydroxymethyl)-3-pyridinyl]imidazo[1,2-c]pyrimidine-2-carbonitrile
• SMILES: Cc1c(C#N)cccc1-c1cnc(NCc2c(F)ccc3c2CC(C2Cc4c(ccc(F)c4CNc4ncc(-c5cccnc5CO)c5nc(C#N)cn45)O2)O3)n2cc(C#N)nc12
• InChI: InChI=1S/C46H32F2N12O3/c1-24-25(14-49)4-2-5-28(24)34-19-55-45(59-21-26(15-50)57-43(34)59)53-17-32-30-12-41(62-39(30)9-7-36(32)47)42-13-31-33(37(48)8-10-40(31)63-42)18-54-46-56-20-35(29-6-3-11-52-38(29)23-61)44-58-27(16-51)22-60(44)46/h2-11,19-22,41-42,61H,12-13,17-18,23H2,1H3,(H,53,55)(H,54,56)
• InChIKey: QJHVNMZXUOMBCH-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 207.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.84
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-[[[2-cyano-8-(3-cyano-2-methylphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]-8-[2-(hydroxymethyl)-3-pyridinyl]imidazo[1,2-c]pyrimidine-2-carbonitrile?

The IUPAC name of 5-[[2-[4-[[[2-cyano-8-(3-cyano-2-methylphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]-8-[2-(hydroxymethyl)-3-pyridinyl]imidazo[1,2-c]pyrimidine-2-carbonitrile (CID 167055534) is 5-[[2-[4-[[[2-cyano-8-(3-cyano-2-methylphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]-8-[2-(hydroxymethyl)-3-pyridinyl]imidazo[1,2-c]pyrimidine-2-carbonitrile.

What is the SMILES notation for 5-[[2-[4-[[[2-cyano-8-(3-cyano-2-methylphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]-8-[2-(hydroxymethyl)-3-pyridinyl]imidazo[1,2-c]pyrimidine-2-carbonitrile?

The canonical SMILES for 5-[[2-[4-[[[2-cyano-8-(3-cyano-2-methylphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]-8-[2-(hydroxymethyl)-3-pyridinyl]imidazo[1,2-c]pyrimidine-2-carbonitrile is Cc1c(C#N)cccc1-c1cnc(NCc2c(F)ccc3c2CC(C2Cc4c(ccc(F)c4CNc4ncc(-c5cccnc5CO)c5nc(C#N)cn45)O2)O3)n2cc(C#N)nc12.

What is the InChIKey of 5-[[2-[4-[[[2-cyano-8-(3-cyano-2-methylphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]-8-[2-(hydroxymethyl)-3-pyridinyl]imidazo[1,2-c]pyrimidine-2-carbonitrile?

The InChIKey is QJHVNMZXUOMBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32F2N12O3/c1-24-25(14-49)4-2-5-28(24)34-19-55-45(59-21-26(15-50)57-43(34)59)53-17-32-30-12-41(62-39(30)9-7-36(32)47)42-13-31-33(37(48)8-10-40(31)63-42)18-54-46-56-20-35(29-6-3-11-52-38(29)23-61)44-58-27(16-51)22-60(44)46/h2-11,19-22,41-42,61H,12-13,17-18,23H2,1H3,(H,53,55)(H,54,56).

What are the key properties of 5-[[2-[4-[[[2-cyano-8-(3-cyano-2-methylphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]-8-[2-(hydroxymethyl)-3-pyridinyl]imidazo[1,2-c]pyrimidine-2-carbonitrile?

5-[[2-[4-[[[2-cyano-8-(3-cyano-2-methylphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]-8-[2-(hydroxymethyl)-3-pyridinyl]imidazo[1,2-c]pyrimidine-2-carbonitrile has a molecular weight of 838.84 g/mol, XLogP of 6.73, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-[[[2-cyano-8-(3-cyano-2-methylphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]-8-[2-(hydroxymethyl)-3-pyridinyl]imidazo[1,2-c]pyrimidine-2-carbonitrile is sourced from PubChem (CID 167055534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).