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

C23H24N8O2S — CID 121347875

IUPACmethyl 5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate
SMILESCOC(=O)c1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NC2CCCNC2)s1
InChIInChI=1S/C23H24N8O2S/c1-31-13-16(10-26-31)14-5-3-6-15(9-14)19-25-12-18(21-29-30-22(34-21)23(32)33-2)20(28-19)27-17-7-4-8-24-11-17/h3,5-6,9-10,12-13,17,24H,4,7-8,11H2,1-2H3,(H,25,27,28)
InChIKeyIWLJECYMUNPASG-UHFFFAOYSA-N
MW476.57 g/mol
LogP3.01
Rot. Bonds6

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

methyl 5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate (PubChem CID 121347875) has the molecular formula C23H24N8O2S and a molecular weight of 476.57 g/mol. Its IUPAC name is methyl 5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate
PubChem CID121347875
Molecular FormulaC23H24N8O2S
Molecular Weight476.57 g/mol
Exact Mass476.17
IUPAC Namemethyl 5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate
SMILESCOC(=O)c1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NC2CCCNC2)s1
InChIInChI=1S/C23H24N8O2S/c1-31-13-16(10-26-31)14-5-3-6-15(9-14)19-25-12-18(21-29-30-22(34-21)23(32)33-2)20(28-19)27-17-7-4-8-24-11-17/h3,5-6,9-10,12-13,17,24H,4,7-8,11H2,1-2H3,(H,25,27,28)
InChIKeyIWLJECYMUNPASG-UHFFFAOYSA-N
XLogP3.01
TPSA119.74 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of methyl 5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate (CID 121347875) is methyl 5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for methyl 5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for methyl 5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate is COC(=O)c1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NC2CCCNC2)s1.
What is the InChIKey of methyl 5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is IWLJECYMUNPASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O2S/c1-31-13-16(10-26-31)14-5-3-6-15(9-14)19-25-12-18(21-29-30-22(34-21)23(32)33-2)20(28-19)27-17-7-4-8-24-11-17/h3,5-6,9-10,12-13,17,24H,4,7-8,11H2,1-2H3,(H,25,27,28).
What are the key properties of methyl 5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate?
methyl 5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 476.57 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 121347875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).