8-[[4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methyl]-10-methyl-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one

C23H27FN6O — CID 134595880

IUPAC8-[[4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methyl]-10-methyl-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one
SMILESCc1cc(CN2CCN(c3ncc(F)cn3)CC2C)cc2[nH]c(=O)c3c(c12)NCCC3
InChIInChI=1S/C23H27FN6O/c1-14-8-16(9-19-20(14)21-18(22(31)28-19)4-3-5-25-21)13-29-6-7-30(12-15(29)2)23-26-10-17(24)11-27-23/h8-11,15,25H,3-7,12-13H2,1-2H3,(H,28,31)
InChIKeyHIKRTMHGUZNHDR-UHFFFAOYSA-N
MW422.51 g/mol
LogP2.83
Rot. Bonds3

About 8-[[4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methyl]-10-methyl-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one

8-[[4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methyl]-10-methyl-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one (PubChem CID 134595880) has the molecular formula C23H27FN6O and a molecular weight of 422.51 g/mol. Its IUPAC name is 8-[[4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methyl]-10-methyl-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one.

Molecular Properties

Compound Name8-[[4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methyl]-10-methyl-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one
PubChem CID134595880
Molecular FormulaC23H27FN6O
Molecular Weight422.51 g/mol
Exact Mass422.22
IUPAC Name8-[[4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methyl]-10-methyl-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one
SMILESCc1cc(CN2CCN(c3ncc(F)cn3)CC2C)cc2[nH]c(=O)c3c(c12)NCCC3
InChIInChI=1S/C23H27FN6O/c1-14-8-16(9-19-20(14)21-18(22(31)28-19)4-3-5-25-21)13-29-6-7-30(12-15(29)2)23-26-10-17(24)11-27-23/h8-11,15,25H,3-7,12-13H2,1-2H3,(H,28,31)
InChIKeyHIKRTMHGUZNHDR-UHFFFAOYSA-N
XLogP2.83
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-[[4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methyl]-10-methyl-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methyl]-10-methyl-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one?
The IUPAC name of 8-[[4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methyl]-10-methyl-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one (CID 134595880) is 8-[[4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methyl]-10-methyl-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one.
What is the SMILES notation for 8-[[4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methyl]-10-methyl-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one?
The canonical SMILES for 8-[[4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methyl]-10-methyl-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one is Cc1cc(CN2CCN(c3ncc(F)cn3)CC2C)cc2[nH]c(=O)c3c(c12)NCCC3.
What is the InChIKey of 8-[[4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methyl]-10-methyl-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one?
The InChIKey is HIKRTMHGUZNHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O/c1-14-8-16(9-19-20(14)21-18(22(31)28-19)4-3-5-25-21)13-29-6-7-30(12-15(29)2)23-26-10-17(24)11-27-23/h8-11,15,25H,3-7,12-13H2,1-2H3,(H,28,31).
What are the key properties of 8-[[4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methyl]-10-methyl-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one?
8-[[4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methyl]-10-methyl-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one has a molecular weight of 422.51 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methyl]-10-methyl-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one is sourced from PubChem (CID 134595880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).