5-fluoro-1H-pyrimidine-2,4-dione;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide

C31H30FN9O4S — CID 172869519

IUPAC5-fluoro-1H-pyrimidine-2,4-dione;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
SMILESCc1cnc(CNC(=O)c2c(=O)c3ccc(N4CCCN(C)CC4)nc3n3c2sc2ccccc23)cn1.O=c1[nH]cc(F)c(=O)[nH]1
InChIInChI=1S/C27H27N7O2S.C4H3FN2O2/c1-17-14-29-18(15-28-17)16-30-26(36)23-24(35)19-8-9-22(33-11-5-10-32(2)12-13-33)31-25(19)34-20-6-3-4-7-21(20)37-27(23)34;5-2-1-6-4(9)7-3(2)8/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3,(H,30,36);1H,(H2,6,7,8,9)
InChIKeyWLHWYFHSNNFYAZ-UHFFFAOYSA-N
MW643.71 g/mol
LogP2.44
Rot. Bonds4

About 5-fluoro-1H-pyrimidine-2,4-dione;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide

5-fluoro-1H-pyrimidine-2,4-dione;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide (PubChem CID 172869519) has the molecular formula C31H30FN9O4S and a molecular weight of 643.71 g/mol. Its IUPAC name is 5-fluoro-1H-pyrimidine-2,4-dione;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide.

Molecular Properties

Compound Name5-fluoro-1H-pyrimidine-2,4-dione;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
PubChem CID172869519
Molecular FormulaC31H30FN9O4S
Molecular Weight643.71 g/mol
Exact Mass643.21
IUPAC Name5-fluoro-1H-pyrimidine-2,4-dione;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
SMILESCc1cnc(CNC(=O)c2c(=O)c3ccc(N4CCCN(C)CC4)nc3n3c2sc2ccccc23)cn1.O=c1[nH]cc(F)c(=O)[nH]1
InChIInChI=1S/C27H27N7O2S.C4H3FN2O2/c1-17-14-29-18(15-28-17)16-30-26(36)23-24(35)19-8-9-22(33-11-5-10-32(2)12-13-33)31-25(19)34-20-6-3-4-7-21(20)37-27(23)34;5-2-1-6-4(9)7-3(2)8/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3,(H,30,36);1H,(H2,6,7,8,9)
InChIKeyWLHWYFHSNNFYAZ-UHFFFAOYSA-N
XLogP2.44
TPSA161.45 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.71
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 5-fluoro-1H-pyrimidine-2,4-dione;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1H-pyrimidine-2,4-dione;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
The IUPAC name of 5-fluoro-1H-pyrimidine-2,4-dione;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide (CID 172869519) is 5-fluoro-1H-pyrimidine-2,4-dione;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide.
What is the SMILES notation for 5-fluoro-1H-pyrimidine-2,4-dione;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
The canonical SMILES for 5-fluoro-1H-pyrimidine-2,4-dione;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide is Cc1cnc(CNC(=O)c2c(=O)c3ccc(N4CCCN(C)CC4)nc3n3c2sc2ccccc23)cn1.O=c1[nH]cc(F)c(=O)[nH]1.
What is the InChIKey of 5-fluoro-1H-pyrimidine-2,4-dione;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
The InChIKey is WLHWYFHSNNFYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2S.C4H3FN2O2/c1-17-14-29-18(15-28-17)16-30-26(36)23-24(35)19-8-9-22(33-11-5-10-32(2)12-13-33)31-25(19)34-20-6-3-4-7-21(20)37-27(23)34;5-2-1-6-4(9)7-3(2)8/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3,(H,30,36);1H,(H2,6,7,8,9).
What are the key properties of 5-fluoro-1H-pyrimidine-2,4-dione;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
5-fluoro-1H-pyrimidine-2,4-dione;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide has a molecular weight of 643.71 g/mol, XLogP of 2.44, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1H-pyrimidine-2,4-dione;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide is sourced from PubChem (CID 172869519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).