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]-2-methylpropan-1-one

C30H34FN7O2 — CID 139381741

IUPAC1-[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]-2-methylpropan-1-one
SMILESCc1nc(N2CCN(C)CC2)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cc(C(=O)C(C)C)nc12
InChIInChI=1S/C30H34FN7O2/c1-18(2)28(39)25-17-38-29(35-25)23(20-5-8-27(34-19(20)3)37-12-10-36(4)11-13-37)16-33-30(38)32-15-22-21-9-14-40-26(21)7-6-24(22)31/h5-8,16-18H,9-15H2,1-4H3,(H,32,33)
InChIKeyCKWACDGQTPQYDZ-UHFFFAOYSA-N
MW543.65 g/mol
LogP4.38
Rot. Bonds7

About 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]-2-methylpropan-1-one

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]-2-methylpropan-1-one (PubChem CID 139381741) has the molecular formula C30H34FN7O2 and a molecular weight of 543.65 g/mol. Its IUPAC name is 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]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[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]-2-methylpropan-1-one
PubChem CID139381741
Molecular FormulaC30H34FN7O2
Molecular Weight543.65 g/mol
Exact Mass543.28
IUPAC Name1-[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]-2-methylpropan-1-one
SMILESCc1nc(N2CCN(C)CC2)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cc(C(=O)C(C)C)nc12
InChIInChI=1S/C30H34FN7O2/c1-18(2)28(39)25-17-38-29(35-25)23(20-5-8-27(34-19(20)3)37-12-10-36(4)11-13-37)16-33-30(38)32-15-22-21-9-14-40-26(21)7-6-24(22)31/h5-8,16-18H,9-15H2,1-4H3,(H,32,33)
InChIKeyCKWACDGQTPQYDZ-UHFFFAOYSA-N
XLogP4.38
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.65
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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]-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-2-methylpropan-1-one?
The IUPAC name of 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]-2-methylpropan-1-one (CID 139381741) is 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]-2-methylpropan-1-one.
What is the SMILES notation for 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]-2-methylpropan-1-one?
The canonical SMILES for 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]-2-methylpropan-1-one is Cc1nc(N2CCN(C)CC2)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cc(C(=O)C(C)C)nc12.
What is the InChIKey of 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]-2-methylpropan-1-one?
The InChIKey is CKWACDGQTPQYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN7O2/c1-18(2)28(39)25-17-38-29(35-25)23(20-5-8-27(34-19(20)3)37-12-10-36(4)11-13-37)16-33-30(38)32-15-22-21-9-14-40-26(21)7-6-24(22)31/h5-8,16-18H,9-15H2,1-4H3,(H,32,33).
What are the key properties of 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]-2-methylpropan-1-one?
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]-2-methylpropan-1-one has a molecular weight of 543.65 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-2-methylpropan-1-one is sourced from PubChem (CID 139381741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).