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

C24H23N5O3S — CID 118982778

IUPACmethyl 5-[6-[[(2S)-2-[4-(methylcarbamoyl)quinolin-8-yl]propyl]amino]pyrimidin-4-yl]thiophene-2-carboxylate
SMILESCNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4ccc(C(=O)OC)s4)ncn3)cccc12
InChIInChI=1S/C24H23N5O3S/c1-14(15-5-4-6-16-17(23(30)25-2)9-10-26-22(15)16)12-27-21-11-18(28-13-29-21)19-7-8-20(33-19)24(31)32-3/h4-11,13-14H,12H2,1-3H3,(H,25,30)(H,27,28,29)/t14-/m1/s1
InChIKeyZSUKHJRTEHRGCX-CQSZACIVSA-N
MW461.55 g/mol
LogP4.12
Rot. Bonds7

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

methyl 5-[6-[[(2S)-2-[4-(methylcarbamoyl)quinolin-8-yl]propyl]amino]pyrimidin-4-yl]thiophene-2-carboxylate (PubChem CID 118982778) has the molecular formula C24H23N5O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is methyl 5-[6-[[(2S)-2-[4-(methylcarbamoyl)quinolin-8-yl]propyl]amino]pyrimidin-4-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[6-[[(2S)-2-[4-(methylcarbamoyl)quinolin-8-yl]propyl]amino]pyrimidin-4-yl]thiophene-2-carboxylate
PubChem CID118982778
Molecular FormulaC24H23N5O3S
Molecular Weight461.55 g/mol
Exact Mass461.15
IUPAC Namemethyl 5-[6-[[(2S)-2-[4-(methylcarbamoyl)quinolin-8-yl]propyl]amino]pyrimidin-4-yl]thiophene-2-carboxylate
SMILESCNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4ccc(C(=O)OC)s4)ncn3)cccc12
InChIInChI=1S/C24H23N5O3S/c1-14(15-5-4-6-16-17(23(30)25-2)9-10-26-22(15)16)12-27-21-11-18(28-13-29-21)19-7-8-20(33-19)24(31)32-3/h4-11,13-14H,12H2,1-3H3,(H,25,30)(H,27,28,29)/t14-/m1/s1
InChIKeyZSUKHJRTEHRGCX-CQSZACIVSA-N
XLogP4.12
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 5-[6-[[(2S)-2-[4-(methylcarbamoyl)quinolin-8-yl]propyl]amino]pyrimidin-4-yl]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-[[(2S)-2-[4-(methylcarbamoyl)quinolin-8-yl]propyl]amino]pyrimidin-4-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[6-[[(2S)-2-[4-(methylcarbamoyl)quinolin-8-yl]propyl]amino]pyrimidin-4-yl]thiophene-2-carboxylate (CID 118982778) is methyl 5-[6-[[(2S)-2-[4-(methylcarbamoyl)quinolin-8-yl]propyl]amino]pyrimidin-4-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[6-[[(2S)-2-[4-(methylcarbamoyl)quinolin-8-yl]propyl]amino]pyrimidin-4-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[6-[[(2S)-2-[4-(methylcarbamoyl)quinolin-8-yl]propyl]amino]pyrimidin-4-yl]thiophene-2-carboxylate is CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4ccc(C(=O)OC)s4)ncn3)cccc12.
What is the InChIKey of methyl 5-[6-[[(2S)-2-[4-(methylcarbamoyl)quinolin-8-yl]propyl]amino]pyrimidin-4-yl]thiophene-2-carboxylate?
The InChIKey is ZSUKHJRTEHRGCX-CQSZACIVSA-N. The full InChI is InChI=1S/C24H23N5O3S/c1-14(15-5-4-6-16-17(23(30)25-2)9-10-26-22(15)16)12-27-21-11-18(28-13-29-21)19-7-8-20(33-19)24(31)32-3/h4-11,13-14H,12H2,1-3H3,(H,25,30)(H,27,28,29)/t14-/m1/s1.
What are the key properties of methyl 5-[6-[[(2S)-2-[4-(methylcarbamoyl)quinolin-8-yl]propyl]amino]pyrimidin-4-yl]thiophene-2-carboxylate?
methyl 5-[6-[[(2S)-2-[4-(methylcarbamoyl)quinolin-8-yl]propyl]amino]pyrimidin-4-yl]thiophene-2-carboxylate has a molecular weight of 461.55 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[6-[[(2S)-2-[4-(methylcarbamoyl)quinolin-8-yl]propyl]amino]pyrimidin-4-yl]thiophene-2-carboxylate is sourced from PubChem (CID 118982778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).