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

C23H21N5O3S — CID 134289077

IUPACmethyl 5-[6-[2-[4-(methylcarbamoyl)quinolin-8-yl]ethylamino]pyrimidin-4-yl]thiophene-2-carboxylate
SMILESCNC(=O)c1ccnc2c(CCNc3cc(-c4ccc(C(=O)OC)s4)ncn3)cccc12
InChIInChI=1S/C23H21N5O3S/c1-24-22(29)16-9-11-26-21-14(4-3-5-15(16)21)8-10-25-20-12-17(27-13-28-20)18-6-7-19(32-18)23(30)31-2/h3-7,9,11-13H,8,10H2,1-2H3,(H,24,29)(H,25,27,28)
InChIKeyCXMLCKMMZUNEHO-UHFFFAOYSA-N
MW447.52 g/mol
LogP3.55
Rot. Bonds7

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

methyl 5-[6-[2-[4-(methylcarbamoyl)quinolin-8-yl]ethylamino]pyrimidin-4-yl]thiophene-2-carboxylate (PubChem CID 134289077) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is methyl 5-[6-[2-[4-(methylcarbamoyl)quinolin-8-yl]ethylamino]pyrimidin-4-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[6-[2-[4-(methylcarbamoyl)quinolin-8-yl]ethylamino]pyrimidin-4-yl]thiophene-2-carboxylate
PubChem CID134289077
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC Namemethyl 5-[6-[2-[4-(methylcarbamoyl)quinolin-8-yl]ethylamino]pyrimidin-4-yl]thiophene-2-carboxylate
SMILESCNC(=O)c1ccnc2c(CCNc3cc(-c4ccc(C(=O)OC)s4)ncn3)cccc12
InChIInChI=1S/C23H21N5O3S/c1-24-22(29)16-9-11-26-21-14(4-3-5-15(16)21)8-10-25-20-12-17(27-13-28-20)18-6-7-19(32-18)23(30)31-2/h3-7,9,11-13H,8,10H2,1-2H3,(H,24,29)(H,25,27,28)
InChIKeyCXMLCKMMZUNEHO-UHFFFAOYSA-N
XLogP3.55
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-[2-[4-(methylcarbamoyl)quinolin-8-yl]ethylamino]pyrimidin-4-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[6-[2-[4-(methylcarbamoyl)quinolin-8-yl]ethylamino]pyrimidin-4-yl]thiophene-2-carboxylate (CID 134289077) is methyl 5-[6-[2-[4-(methylcarbamoyl)quinolin-8-yl]ethylamino]pyrimidin-4-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[6-[2-[4-(methylcarbamoyl)quinolin-8-yl]ethylamino]pyrimidin-4-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[6-[2-[4-(methylcarbamoyl)quinolin-8-yl]ethylamino]pyrimidin-4-yl]thiophene-2-carboxylate is CNC(=O)c1ccnc2c(CCNc3cc(-c4ccc(C(=O)OC)s4)ncn3)cccc12.
What is the InChIKey of methyl 5-[6-[2-[4-(methylcarbamoyl)quinolin-8-yl]ethylamino]pyrimidin-4-yl]thiophene-2-carboxylate?
The InChIKey is CXMLCKMMZUNEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-24-22(29)16-9-11-26-21-14(4-3-5-15(16)21)8-10-25-20-12-17(27-13-28-20)18-6-7-19(32-18)23(30)31-2/h3-7,9,11-13H,8,10H2,1-2H3,(H,24,29)(H,25,27,28).
What are the key properties of methyl 5-[6-[2-[4-(methylcarbamoyl)quinolin-8-yl]ethylamino]pyrimidin-4-yl]thiophene-2-carboxylate?
methyl 5-[6-[2-[4-(methylcarbamoyl)quinolin-8-yl]ethylamino]pyrimidin-4-yl]thiophene-2-carboxylate has a molecular weight of 447.52 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[6-[2-[4-(methylcarbamoyl)quinolin-8-yl]ethylamino]pyrimidin-4-yl]thiophene-2-carboxylate is sourced from PubChem (CID 134289077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).