ethyl 6-methyl-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate

C23H25N7O2 — CID 133359663

IUPACethyl 6-methyl-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(C)cc2c1N1CCN(c2cc(C)nc3ncnn23)CC1
InChIInChI=1S/C23H25N7O2/c1-4-32-22(31)18-13-24-19-6-5-15(2)11-17(19)21(18)29-9-7-28(8-10-29)20-12-16(3)27-23-25-14-26-30(20)23/h5-6,11-14H,4,7-10H2,1-3H3
InChIKeyBTNKGBXQMMYQGD-UHFFFAOYSA-N
MW431.50 g/mol
LogP2.79
Rot. Bonds4

About ethyl 6-methyl-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate

ethyl 6-methyl-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate (PubChem CID 133359663) has the molecular formula C23H25N7O2 and a molecular weight of 431.50 g/mol. Its IUPAC name is ethyl 6-methyl-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate
PubChem CID133359663
Molecular FormulaC23H25N7O2
Molecular Weight431.50 g/mol
Exact Mass431.21
IUPAC Nameethyl 6-methyl-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(C)cc2c1N1CCN(c2cc(C)nc3ncnn23)CC1
InChIInChI=1S/C23H25N7O2/c1-4-32-22(31)18-13-24-19-6-5-15(2)11-17(19)21(18)29-9-7-28(8-10-29)20-12-16(3)27-23-25-14-26-30(20)23/h5-6,11-14H,4,7-10H2,1-3H3
InChIKeyBTNKGBXQMMYQGD-UHFFFAOYSA-N
XLogP2.79
TPSA88.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate?
The IUPAC name of ethyl 6-methyl-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate (CID 133359663) is ethyl 6-methyl-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-methyl-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-methyl-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(C)cc2c1N1CCN(c2cc(C)nc3ncnn23)CC1.
What is the InChIKey of ethyl 6-methyl-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate?
The InChIKey is BTNKGBXQMMYQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O2/c1-4-32-22(31)18-13-24-19-6-5-15(2)11-17(19)21(18)29-9-7-28(8-10-29)20-12-16(3)27-23-25-14-26-30(20)23/h5-6,11-14H,4,7-10H2,1-3H3.
What are the key properties of ethyl 6-methyl-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate?
ethyl 6-methyl-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate has a molecular weight of 431.50 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate is sourced from PubChem (CID 133359663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).