2-[4-(1,3-diazinan-1-yl)-5-(furan-2-yl)-2-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-1-pyridin-2-ylthiophen-3-yl]pyrimidine

C28H25N9OS — CID 140996912

IUPAC2-[4-(1,3-diazinan-1-yl)-5-(furan-2-yl)-2-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-1-pyridin-2-ylthiophen-3-yl]pyrimidine
SMILESc1ccc(S2(c3ccn[nH]3)C(c3cnccn3)=C(c3ncccn3)C(N3CCCNC3)=C2c2ccco2)nc1
InChIInChI=1S/C28H25N9OS/c1-2-10-32-22(7-1)39(23-8-13-35-36-23)26(20-18-29-14-15-31-20)24(28-33-11-4-12-34-28)25(37-16-5-9-30-19-37)27(39)21-6-3-17-38-21/h1-4,6-8,10-15,17-18,30H,5,9,16,19H2,(H,35,36)
InChIKeyMDMNQKWQYKTVEC-UHFFFAOYSA-N
MW535.64 g/mol
LogP4.40
Rot. Bonds6

About 2-[4-(1,3-diazinan-1-yl)-5-(furan-2-yl)-2-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-1-pyridin-2-ylthiophen-3-yl]pyrimidine

2-[4-(1,3-diazinan-1-yl)-5-(furan-2-yl)-2-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-1-pyridin-2-ylthiophen-3-yl]pyrimidine (PubChem CID 140996912) has the molecular formula C28H25N9OS and a molecular weight of 535.64 g/mol. Its IUPAC name is 2-[4-(1,3-diazinan-1-yl)-5-(furan-2-yl)-2-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-1-pyridin-2-ylthiophen-3-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-(1,3-diazinan-1-yl)-5-(furan-2-yl)-2-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-1-pyridin-2-ylthiophen-3-yl]pyrimidine
PubChem CID140996912
Molecular FormulaC28H25N9OS
Molecular Weight535.64 g/mol
Exact Mass535.19
IUPAC Name2-[4-(1,3-diazinan-1-yl)-5-(furan-2-yl)-2-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-1-pyridin-2-ylthiophen-3-yl]pyrimidine
SMILESc1ccc(S2(c3ccn[nH]3)C(c3cnccn3)=C(c3ncccn3)C(N3CCCNC3)=C2c2ccco2)nc1
InChIInChI=1S/C28H25N9OS/c1-2-10-32-22(7-1)39(23-8-13-35-36-23)26(20-18-29-14-15-31-20)24(28-33-11-4-12-34-28)25(37-16-5-9-30-19-37)27(39)21-6-3-17-38-21/h1-4,6-8,10-15,17-18,30H,5,9,16,19H2,(H,35,36)
InChIKeyMDMNQKWQYKTVEC-UHFFFAOYSA-N
XLogP4.40
TPSA121.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.64
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-(1,3-diazinan-1-yl)-5-(furan-2-yl)-2-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-1-pyridin-2-ylthiophen-3-yl]pyrimidine with MolForge

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Related Compounds

N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-4-phenylsulfanyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-amine
CID 49838357
4-[4-(furan-2-yl)-2-piperazin-1-yl-1-pyridin-2-yl-1-pyrimidin-2-yl-5-(1H-pyrrol-2-yl)thiophen-3-yl]triazine
CID 140999265
2-[5-(furan-2-yl)-1-(1H-imidazol-2-yl)-1-(1H-pyrazol-5-yl)-2-pyridazin-3-yl-1-pyridin-2-yl-1-(1H-pyrrol-2-yl)-4-(2H-triazol-4-yl)thiophen-3-yl]pyrimidine
CID 141068317
4-(furan-2-yl)-1-(1H-imidazol-2-yl)-1-pyrazin-2-yl-2-(1H-pyrazol-5-yl)-1-pyridazin-3-yl-1-pyridin-2-yl-5-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)-3H-1,3-thiazole
CID 141114803
5-(furan-2-yl)-2-(1H-imidazol-2-yl)-1-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-1-pyridazin-3-yl-1-pyridin-2-yl-1-pyrimidin-2-yl-3-(1,3-thiazol-2-yl)-3H-1,2-thiazole
CID 141114805
1-(furan-2-yl)-1-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-2-pyridazin-3-yl-3-pyridin-2-yl-1-pyrimidin-2-yl-4-(1,2-thiazol-3-yl)-5-(1,3-thiazol-2-yl)thiadiazole
CID 141114814
3-[[6-(furan-2-ylmethylidene)-4-(1H-pyrrol-2-ylmethylidene)-5-(thiophen-2-ylmethylidene)-1H-pyrimidin-2-yl]methylidene]-5-(1H-imidazol-2-ylmethylidene)-6-(1H-pyrazol-3-ylmethylidene)-4-(pyridin-2-ylmethylidene)pyridazine
CID 151616737
benzene;2-methylfuran;2-methyl-1H-imidazole;2-methylpyrazine;4-methyl-1H-pyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;2-methylthiophene
CID 158926705
benzene;furan;pyrazine;pyridazine;tetrakis(pyridine);bis(pyrimidine);1H-pyrrole;thiophene
CID 159237708
ethane;methane;2-methylfuran;3-methylfuran;1-methylimidazole;2-methyl-1H-imidazole;1-methylpyrazole;5-methyl-1H-pyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylthiophene;3-methylthiophene;1-methyl-1,2,4-triazole
CID 159741028
2-methylfuran;3-methylfuran;2-methylpyrazine;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;2-methyl-1H-pyrrole;3-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene
CID 160658402
3-(6-Ethyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine
CID 133374376

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-diazinan-1-yl)-5-(furan-2-yl)-2-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-1-pyridin-2-ylthiophen-3-yl]pyrimidine?
The IUPAC name of 2-[4-(1,3-diazinan-1-yl)-5-(furan-2-yl)-2-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-1-pyridin-2-ylthiophen-3-yl]pyrimidine (CID 140996912) is 2-[4-(1,3-diazinan-1-yl)-5-(furan-2-yl)-2-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-1-pyridin-2-ylthiophen-3-yl]pyrimidine.
What is the SMILES notation for 2-[4-(1,3-diazinan-1-yl)-5-(furan-2-yl)-2-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-1-pyridin-2-ylthiophen-3-yl]pyrimidine?
The canonical SMILES for 2-[4-(1,3-diazinan-1-yl)-5-(furan-2-yl)-2-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-1-pyridin-2-ylthiophen-3-yl]pyrimidine is c1ccc(S2(c3ccn[nH]3)C(c3cnccn3)=C(c3ncccn3)C(N3CCCNC3)=C2c2ccco2)nc1.
What is the InChIKey of 2-[4-(1,3-diazinan-1-yl)-5-(furan-2-yl)-2-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-1-pyridin-2-ylthiophen-3-yl]pyrimidine?
The InChIKey is MDMNQKWQYKTVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N9OS/c1-2-10-32-22(7-1)39(23-8-13-35-36-23)26(20-18-29-14-15-31-20)24(28-33-11-4-12-34-28)25(37-16-5-9-30-19-37)27(39)21-6-3-17-38-21/h1-4,6-8,10-15,17-18,30H,5,9,16,19H2,(H,35,36).
What are the key properties of 2-[4-(1,3-diazinan-1-yl)-5-(furan-2-yl)-2-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-1-pyridin-2-ylthiophen-3-yl]pyrimidine?
2-[4-(1,3-diazinan-1-yl)-5-(furan-2-yl)-2-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-1-pyridin-2-ylthiophen-3-yl]pyrimidine has a molecular weight of 535.64 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-diazinan-1-yl)-5-(furan-2-yl)-2-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-1-pyridin-2-ylthiophen-3-yl]pyrimidine is sourced from PubChem (CID 140996912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).