[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-methylimidazo[1,2-c]pyrimidin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

C28H29FN6O2 — CID 157261647

IUPAC[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-methylimidazo[1,2-c]pyrimidin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(C(=O)N4CCN(C)CC4)cc3)c2n1
InChIInChI=1S/C28H29FN6O2/c1-18-17-35-26(32-18)22(19-3-5-20(6-4-19)27(36)34-12-10-33(2)11-13-34)15-30-28(35)31-16-23-21-9-14-37-25(21)8-7-24(23)29/h3-8,15,17H,9-14,16H2,1-2H3,(H,30,31)
InChIKeyHQCDYHZOCBHGRY-UHFFFAOYSA-N
MW500.58 g/mol
LogP3.78
Rot. Bonds5

About [4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-methylimidazo[1,2-c]pyrimidin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-methylimidazo[1,2-c]pyrimidin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 157261647) has the molecular formula C28H29FN6O2 and a molecular weight of 500.58 g/mol. Its IUPAC name is [4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-methylimidazo[1,2-c]pyrimidin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-methylimidazo[1,2-c]pyrimidin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID157261647
Molecular FormulaC28H29FN6O2
Molecular Weight500.58 g/mol
Exact Mass500.23
IUPAC Name[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-methylimidazo[1,2-c]pyrimidin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(C(=O)N4CCN(C)CC4)cc3)c2n1
InChIInChI=1S/C28H29FN6O2/c1-18-17-35-26(32-18)22(19-3-5-20(6-4-19)27(36)34-12-10-33(2)11-13-34)15-30-28(35)31-16-23-21-9-14-37-25(21)8-7-24(23)29/h3-8,15,17H,9-14,16H2,1-2H3,(H,30,31)
InChIKeyHQCDYHZOCBHGRY-UHFFFAOYSA-N
XLogP3.78
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-methylimidazo[1,2-c]pyrimidin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Related Compounds

8-(4-((Dimethylamino)methyl)-2-methylphenyl)-5-(((5-fluoro-2,3-dihydrobenzofuran-4-yl)methyl)amino)imidazo[1,2-c]pyrimidine-2-carbonitrile
CID 155788096
NG-25
CID 53340664
4-(8-amino-3-((6R,8aS)-3-oxooctahydroindolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl)-3-methoxy-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 76902376
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-cyclopropyloxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 90283326
Mbm-55
CID 137636872
N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide
CID 156340524
N-(2,6-difluorophenyl)-3-(3-(2-(3-(2-(dimethylamino)ethoxy)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571810
N-cyclopropyl-2-methyl-4-[6-phenoxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide
CID 57383132
N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide
CID 59190453
N-[4-[[5-fluoro-2-[3-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
CID 59190464
N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
CID 59190503
N-[4-[[2-[3-[4-[(dimethylamino)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
CID 59190526

Frequently Asked Questions

What is the IUPAC name of [4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-methylimidazo[1,2-c]pyrimidin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-methylimidazo[1,2-c]pyrimidin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 157261647) is [4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-methylimidazo[1,2-c]pyrimidin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-methylimidazo[1,2-c]pyrimidin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-methylimidazo[1,2-c]pyrimidin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is Cc1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(C(=O)N4CCN(C)CC4)cc3)c2n1.
What is the InChIKey of [4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-methylimidazo[1,2-c]pyrimidin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is HQCDYHZOCBHGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O2/c1-18-17-35-26(32-18)22(19-3-5-20(6-4-19)27(36)34-12-10-33(2)11-13-34)15-30-28(35)31-16-23-21-9-14-37-25(21)8-7-24(23)29/h3-8,15,17H,9-14,16H2,1-2H3,(H,30,31).
What are the key properties of [4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-methylimidazo[1,2-c]pyrimidin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-methylimidazo[1,2-c]pyrimidin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 500.58 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-methylimidazo[1,2-c]pyrimidin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 157261647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).