8-cyclohexyl-2-ethynyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]imidazo[1,2-c]pyrimidin-5-amine;5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(4-methylimidazol-1-yl)imidazo[1,2-c]pyrimidine-2-carbonitrile;1-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]imidazo[1,2-c]pyrimidin-2-yl]ethanone — IUPAC name, SMILES, InChIKey & properties

Name: 8-cyclohexyl-2-ethynyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]imidazo[1,2-c]pyrimidin-5-amine;5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(4-methylimidazol-1-yl)imidazo[1,2-c]pyrimidine-2-carbonitrile;1-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]imidazo[1,2-c]pyrimidin-2-yl]ethanone — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 8-cyclohexyl-2-ethynyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]imidazo[1,2-c]pyrimidin-5-amine;5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(4-methylimidazol-1-yl)imidazo[1,2-c]pyrimidine-2-carbonitrile;1-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]imidazo[1,2-c]pyrimidin-2-yl]ethanone

8-cyclohexyl-2-ethynyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]imidazo[1,2-c]pyrimidin-5-amine;5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(4-methylimidazol-1-yl)imidazo[1,2-c]pyrimidine-2-carbonitrile;1-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]imidazo[1,2-c]pyrimidin-2-yl]ethanone (PubChem CID 158901158) has the molecular formula C71H69F3N18O4 and a molecular weight of 1295.45 g/mol. Its IUPAC name is 8-cyclohexyl-2-ethynyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]imidazo[1,2-c]pyrimidin-5-amine;5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(4-methylimidazol-1-yl)imidazo[1,2-c]pyrimidine-2-carbonitrile;1-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]imidazo[1,2-c]pyrimidin-2-yl]ethanone.

Molecular Properties

Compound Name	8-cyclohexyl-2-ethynyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]imidazo[1,2-c]pyrimidin-5-amine;5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(4-methylimidazol-1-yl)imidazo[1,2-c]pyrimidine-2-carbonitrile;1-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]imidazo[1,2-c]pyrimidin-2-yl]ethanone
PubChem CID	158901158
Molecular Formula	C71H69F3N18O4
Molecular Weight	1295.45 g/mol
Exact Mass	1294.57
IUPAC Name	8-cyclohexyl-2-ethynyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]imidazo[1,2-c]pyrimidin-5-amine;5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(4-methylimidazol-1-yl)imidazo[1,2-c]pyrimidine-2-carbonitrile;1-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]imidazo[1,2-c]pyrimidin-2-yl]ethanone
SMILES	C#Cc1cn2c(NCc3c(F)ccc4c3CCO4)ncc(C3CCCCC3)c2n1.CC(=O)c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(N4CCN(C)CC4)nc3C)c2n1.Cc1cn(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C#N)nc23)cn1
InChI	InChI=1S/C28H30FN7O2.C23H23FN4O.C20H16FN7O/c1-17-19(4-7-26(32-17)35-11-9-34(3)10-12-35)22-15-31-28(36-16-24(18(2)37)33-27(22)36)30-14-21-20-8-13-38-25(20)6-5-23(21)29;1-2-16-14-28-22(27-16)18(15-6-4-3-5-7-15)12-25-23(28)26-13-19-17-10-11-29-21(17)9-8-20(19)24;1-12-9-27(11-25-12)17-8-24-20(28-10-13(6-22)26-19(17)28)23-7-15-14-4-5-29-18(14)3-2-16(15)21/h4-7,15-16H,8-14H2,1-3H3,(H,30,31);1,8-9,12,14-15H,3-7,10-11,13H2,(H,25,26);2-3,8-11H,4-5,7H2,1H3,(H,23,24)
InChIKey	JFLRJOIPYIMMDA-UHFFFAOYSA-N
XLogP	10.97
TPSA	232.40 Å²
H-Bond Donors	3
H-Bond Acceptors	22
Rotatable Bonds	14
Heavy Atoms	96
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1295.45
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Analyze 8-cyclohexyl-2-ethynyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]imidazo[1,2-c]pyrimidin-5-amine;5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(4-methylimidazol-1-yl)imidazo[1,2-c]pyrimidine-2-carbonitrile;1-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]imidazo[1,2-c]pyrimidin-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-cyclohexyl-2-ethynyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]imidazo[1,2-c]pyrimidin-5-amine;5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(4-methylimidazol-1-yl)imidazo[1,2-c]pyrimidine-2-carbonitrile;1-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]imidazo[1,2-c]pyrimidin-2-yl]ethanone?

The IUPAC name of 8-cyclohexyl-2-ethynyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]imidazo[1,2-c]pyrimidin-5-amine;5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(4-methylimidazol-1-yl)imidazo[1,2-c]pyrimidine-2-carbonitrile;1-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]imidazo[1,2-c]pyrimidin-2-yl]ethanone (CID 158901158) is 8-cyclohexyl-2-ethynyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]imidazo[1,2-c]pyrimidin-5-amine;5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(4-methylimidazol-1-yl)imidazo[1,2-c]pyrimidine-2-carbonitrile;1-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]imidazo[1,2-c]pyrimidin-2-yl]ethanone.

What is the SMILES notation for 8-cyclohexyl-2-ethynyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]imidazo[1,2-c]pyrimidin-5-amine;5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(4-methylimidazol-1-yl)imidazo[1,2-c]pyrimidine-2-carbonitrile;1-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]imidazo[1,2-c]pyrimidin-2-yl]ethanone?

The canonical SMILES for 8-cyclohexyl-2-ethynyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]imidazo[1,2-c]pyrimidin-5-amine;5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(4-methylimidazol-1-yl)imidazo[1,2-c]pyrimidine-2-carbonitrile;1-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]imidazo[1,2-c]pyrimidin-2-yl]ethanone is C#Cc1cn2c(NCc3c(F)ccc4c3CCO4)ncc(C3CCCCC3)c2n1.CC(=O)c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(N4CCN(C)CC4)nc3C)c2n1.Cc1cn(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C#N)nc23)cn1.

What is the InChIKey of 8-cyclohexyl-2-ethynyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]imidazo[1,2-c]pyrimidin-5-amine;5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(4-methylimidazol-1-yl)imidazo[1,2-c]pyrimidine-2-carbonitrile;1-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]imidazo[1,2-c]pyrimidin-2-yl]ethanone?

The InChIKey is JFLRJOIPYIMMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O2.C23H23FN4O.C20H16FN7O/c1-17-19(4-7-26(32-17)35-11-9-34(3)10-12-35)22-15-31-28(36-16-24(18(2)37)33-27(22)36)30-14-21-20-8-13-38-25(20)6-5-23(21)29;1-2-16-14-28-22(27-16)18(15-6-4-3-5-7-15)12-25-23(28)26-13-19-17-10-11-29-21(17)9-8-20(19)24;1-12-9-27(11-25-12)17-8-24-20(28-10-13(6-22)26-19(17)28)23-7-15-14-4-5-29-18(14)3-2-16(15)21/h4-7,15-16H,8-14H2,1-3H3,(H,30,31);1,8-9,12,14-15H,3-7,10-11,13H2,(H,25,26);2-3,8-11H,4-5,7H2,1H3,(H,23,24).

What are the key properties of 8-cyclohexyl-2-ethynyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]imidazo[1,2-c]pyrimidin-5-amine;5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(4-methylimidazol-1-yl)imidazo[1,2-c]pyrimidine-2-carbonitrile;1-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]imidazo[1,2-c]pyrimidin-2-yl]ethanone?

Where does this data come from?

All data for 8-cyclohexyl-2-ethynyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]imidazo[1,2-c]pyrimidin-5-amine;5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(4-methylimidazol-1-yl)imidazo[1,2-c]pyrimidine-2-carbonitrile;1-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]imidazo[1,2-c]pyrimidin-2-yl]ethanone is sourced from PubChem (CID 158901158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).