methyl 5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate

C22H22N8O2S — CID 121347816

IUPACmethyl 5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate
SMILESCOC(=O)c1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NCC2CNC2)s1
InChIInChI=1S/C22H22N8O2S/c1-30-12-16(10-26-30)14-4-3-5-15(6-14)18-25-11-17(19(27-18)24-9-13-7-23-8-13)20-28-29-21(33-20)22(31)32-2/h3-6,10-13,23H,7-9H2,1-2H3,(H,24,25,27)
InChIKeyPYNIUBHGKMKVBV-UHFFFAOYSA-N
MW462.54 g/mol
LogP2.48
Rot. Bonds7

About methyl 5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate

methyl 5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate (PubChem CID 121347816) has the molecular formula C22H22N8O2S and a molecular weight of 462.54 g/mol. Its IUPAC name is methyl 5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate
PubChem CID121347816
Molecular FormulaC22H22N8O2S
Molecular Weight462.54 g/mol
Exact Mass462.16
IUPAC Namemethyl 5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate
SMILESCOC(=O)c1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NCC2CNC2)s1
InChIInChI=1S/C22H22N8O2S/c1-30-12-16(10-26-30)14-4-3-5-15(6-14)18-25-11-17(19(27-18)24-9-13-7-23-8-13)20-28-29-21(33-20)22(31)32-2/h3-6,10-13,23H,7-9H2,1-2H3,(H,24,25,27)
InChIKeyPYNIUBHGKMKVBV-UHFFFAOYSA-N
XLogP2.48
TPSA119.74 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.54
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

1,1,1-Trifluoro-3-[[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]amino]propan-2-ol
CID 121357896
2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-piperidin-3-ylpyrimidin-4-amine
CID 121347708
((R)-3-Hydroxy-pyrrolidin-1-yl)-(5-{4-isopropylamino-2-[3-(1-methyl-1H-pyrazol-4-yl)-phenyl]-pyrimidin-5-yl}-[1,3,4]thiadiazol-2-yl)-methanone
CID 121347759
Isopropyl-[2-[3-(1-methyl-1H-pyrazol-4-yl)-phenyl]-5-(5-methyl-[1,3,4]thiadiazol-2-yl)-pyrimidin-4-yl]-amine
CID 121347765
Methyl 5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate
CID 121347875
5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxetan-3-ylmethyl)pyrimidin-4-amine
CID 121357768
3-[3-[[5-(1-Methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one
CID 121357781
[5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 121357804
4-N-[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine
CID 121357830
2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine
CID 121357844
2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[(1-methylsulfonylazetidin-3-yl)methyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine
CID 121357882
2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-piperidin-4-yl-1,3,4-thiadiazol-2-yl)-N-propan-2-ylpyrimidin-4-amine
CID 121357888

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of methyl 5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate (CID 121347816) is methyl 5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for methyl 5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for methyl 5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate is COC(=O)c1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NCC2CNC2)s1.
What is the InChIKey of methyl 5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is PYNIUBHGKMKVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O2S/c1-30-12-16(10-26-30)14-4-3-5-15(6-14)18-25-11-17(19(27-18)24-9-13-7-23-8-13)20-28-29-21(33-20)22(31)32-2/h3-6,10-13,23H,7-9H2,1-2H3,(H,24,25,27).
What are the key properties of methyl 5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate?
methyl 5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 462.54 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 121347816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).