methyl 5-[6-[[2-[4-(methylcarbamoyl)quinolin-8-yl]-3-methylsulfanylpropyl]amino]pyrimidin-4-yl]thiophene-2-carboxylate

C25H25N5O3S2 — CID 123562403

IUPACmethyl 5-[6-[[2-[4-(methylcarbamoyl)quinolin-8-yl]-3-methylsulfanylpropyl]amino]pyrimidin-4-yl]thiophene-2-carboxylate
SMILESCNC(=O)c1ccnc2c(C(CNc3cc(-c4ccc(C(=O)OC)s4)ncn3)CSC)cccc12
InChIInChI=1S/C25H25N5O3S2/c1-26-24(31)18-9-10-27-23-16(5-4-6-17(18)23)15(13-34-3)12-28-22-11-19(29-14-30-22)20-7-8-21(35-20)25(32)33-2/h4-11,14-15H,12-13H2,1-3H3,(H,26,31)(H,28,29,30)
InChIKeyDZDMMFJLYCAMPR-UHFFFAOYSA-N
MW507.64 g/mol
LogP4.46
Rot. Bonds9

About methyl 5-[6-[[2-[4-(methylcarbamoyl)quinolin-8-yl]-3-methylsulfanylpropyl]amino]pyrimidin-4-yl]thiophene-2-carboxylate

methyl 5-[6-[[2-[4-(methylcarbamoyl)quinolin-8-yl]-3-methylsulfanylpropyl]amino]pyrimidin-4-yl]thiophene-2-carboxylate (PubChem CID 123562403) has the molecular formula C25H25N5O3S2 and a molecular weight of 507.64 g/mol. Its IUPAC name is methyl 5-[6-[[2-[4-(methylcarbamoyl)quinolin-8-yl]-3-methylsulfanylpropyl]amino]pyrimidin-4-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[6-[[2-[4-(methylcarbamoyl)quinolin-8-yl]-3-methylsulfanylpropyl]amino]pyrimidin-4-yl]thiophene-2-carboxylate
PubChem CID123562403
Molecular FormulaC25H25N5O3S2
Molecular Weight507.64 g/mol
Exact Mass507.14
IUPAC Namemethyl 5-[6-[[2-[4-(methylcarbamoyl)quinolin-8-yl]-3-methylsulfanylpropyl]amino]pyrimidin-4-yl]thiophene-2-carboxylate
SMILESCNC(=O)c1ccnc2c(C(CNc3cc(-c4ccc(C(=O)OC)s4)ncn3)CSC)cccc12
InChIInChI=1S/C25H25N5O3S2/c1-26-24(31)18-9-10-27-23-16(5-4-6-17(18)23)15(13-34-3)12-28-22-11-19(29-14-30-22)20-7-8-21(35-20)25(32)33-2/h4-11,14-15H,12-13H2,1-3H3,(H,26,31)(H,28,29,30)
InChIKeyDZDMMFJLYCAMPR-UHFFFAOYSA-N
XLogP4.46
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-[[2-[4-(methylcarbamoyl)quinolin-8-yl]-3-methylsulfanylpropyl]amino]pyrimidin-4-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[6-[[2-[4-(methylcarbamoyl)quinolin-8-yl]-3-methylsulfanylpropyl]amino]pyrimidin-4-yl]thiophene-2-carboxylate (CID 123562403) is methyl 5-[6-[[2-[4-(methylcarbamoyl)quinolin-8-yl]-3-methylsulfanylpropyl]amino]pyrimidin-4-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[6-[[2-[4-(methylcarbamoyl)quinolin-8-yl]-3-methylsulfanylpropyl]amino]pyrimidin-4-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[6-[[2-[4-(methylcarbamoyl)quinolin-8-yl]-3-methylsulfanylpropyl]amino]pyrimidin-4-yl]thiophene-2-carboxylate is CNC(=O)c1ccnc2c(C(CNc3cc(-c4ccc(C(=O)OC)s4)ncn3)CSC)cccc12.
What is the InChIKey of methyl 5-[6-[[2-[4-(methylcarbamoyl)quinolin-8-yl]-3-methylsulfanylpropyl]amino]pyrimidin-4-yl]thiophene-2-carboxylate?
The InChIKey is DZDMMFJLYCAMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3S2/c1-26-24(31)18-9-10-27-23-16(5-4-6-17(18)23)15(13-34-3)12-28-22-11-19(29-14-30-22)20-7-8-21(35-20)25(32)33-2/h4-11,14-15H,12-13H2,1-3H3,(H,26,31)(H,28,29,30).
What are the key properties of methyl 5-[6-[[2-[4-(methylcarbamoyl)quinolin-8-yl]-3-methylsulfanylpropyl]amino]pyrimidin-4-yl]thiophene-2-carboxylate?
methyl 5-[6-[[2-[4-(methylcarbamoyl)quinolin-8-yl]-3-methylsulfanylpropyl]amino]pyrimidin-4-yl]thiophene-2-carboxylate has a molecular weight of 507.64 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[6-[[2-[4-(methylcarbamoyl)quinolin-8-yl]-3-methylsulfanylpropyl]amino]pyrimidin-4-yl]thiophene-2-carboxylate is sourced from PubChem (CID 123562403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).