8-[1-[2-[[4-[[[2-cyano-8-(4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl-methylamino]ethyl]pyrazol-4-yl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile

C45H38F2N14O2 — CID 163890983

About 8-[1-[2-[[4-[[[2-cyano-8-(4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl-methylamino]ethyl]pyrazol-4-yl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile

8-[1-[2-[[4-[[[2-cyano-8-(4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl-methylamino]ethyl]pyrazol-4-yl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile (PubChem CID 163890983) has the molecular formula C45H38F2N14O2 and a molecular weight of 844.89 g/mol. Its IUPAC name is 8-[1-[2-[[4-[[[2-cyano-8-(4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl-methylamino]ethyl]pyrazol-4-yl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 8-[1-[2-[[4-[[[2-cyano-8-(4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl-methylamino]ethyl]pyrazol-4-yl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile
• PubChem CID: 163890983
• Molecular Formula: C45H38F2N14O2
• Molecular Weight: 844.89 g/mol
• Exact Mass: 844.33
• IUPAC Name: 8-[1-[2-[[4-[[[2-cyano-8-(4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl-methylamino]ethyl]pyrazol-4-yl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile
• SMILES: Cc1ccncc1-c1cnc(NCc2c(F)cc(CN(C)CCn3cc(-c4cnc(NCc5c(F)ccc6c5CCO6)n5cc(C#N)nc45)cn3)c3c2CCO3)n2cc(C#N)nc12
• InChI: InChI=1S/C45H38F2N14O2/c1-26-5-8-50-17-33(26)37-21-54-45(61-25-30(15-49)57-43(37)61)53-20-36-32-7-12-63-41(32)27(13-39(36)47)22-58(2)9-10-59-23-28(16-55-59)34-18-51-44(60-24-29(14-48)56-42(34)60)52-19-35-31-6-11-62-40(31)4-3-38(35)46/h3-5,8,13,16-18,21,23-25H,6-7,9-12,19-20,22H2,1-2H3,(H,51,52)(H,53,54)
• InChIKey: QBNGACNSKBIQFQ-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 184.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.89
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 8-[1-[2-[[4-[[[2-cyano-8-(4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl-methylamino]ethyl]pyrazol-4-yl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile?

The IUPAC name of 8-[1-[2-[[4-[[[2-cyano-8-(4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl-methylamino]ethyl]pyrazol-4-yl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile (CID 163890983) is 8-[1-[2-[[4-[[[2-cyano-8-(4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl-methylamino]ethyl]pyrazol-4-yl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile.

What is the SMILES notation for 8-[1-[2-[[4-[[[2-cyano-8-(4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl-methylamino]ethyl]pyrazol-4-yl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile?

The canonical SMILES for 8-[1-[2-[[4-[[[2-cyano-8-(4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl-methylamino]ethyl]pyrazol-4-yl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile is Cc1ccncc1-c1cnc(NCc2c(F)cc(CN(C)CCn3cc(-c4cnc(NCc5c(F)ccc6c5CCO6)n5cc(C#N)nc45)cn3)c3c2CCO3)n2cc(C#N)nc12.

What is the InChIKey of 8-[1-[2-[[4-[[[2-cyano-8-(4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl-methylamino]ethyl]pyrazol-4-yl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile?

The InChIKey is QBNGACNSKBIQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38F2N14O2/c1-26-5-8-50-17-33(26)37-21-54-45(61-25-30(15-49)57-43(37)61)53-20-36-32-7-12-63-41(32)27(13-39(36)47)22-58(2)9-10-59-23-28(16-55-59)34-18-51-44(60-24-29(14-48)56-42(34)60)52-19-35-31-6-11-62-40(31)4-3-38(35)46/h3-5,8,13,16-18,21,23-25H,6-7,9-12,19-20,22H2,1-2H3,(H,51,52)(H,53,54).

What are the key properties of 8-[1-[2-[[4-[[[2-cyano-8-(4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl-methylamino]ethyl]pyrazol-4-yl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile?

8-[1-[2-[[4-[[[2-cyano-8-(4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl-methylamino]ethyl]pyrazol-4-yl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile has a molecular weight of 844.89 g/mol, XLogP of 6.25, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[1-[2-[[4-[[[2-cyano-8-(4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl-methylamino]ethyl]pyrazol-4-yl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile is sourced from PubChem (CID 163890983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).