ethyl 4-[6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate

C24H22FN7O3S — CID 171350237

IUPACethyl 4-[6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5scnc5c4)n3)nc2)CC1
InChIInChI=1S/C24H22FN7O3S/c1-2-35-24(34)32-9-7-31(8-10-32)22(33)16-4-6-20(26-12-16)29-23-27-13-17(25)21(30-23)15-3-5-19-18(11-15)28-14-36-19/h3-6,11-14H,2,7-10H2,1H3,(H,26,27,29,30)
InChIKeyWMCRINFSROJMPG-UHFFFAOYSA-N
MW507.55 g/mol
LogP3.95
Rot. Bonds5

About ethyl 4-[6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 171350237) has the molecular formula C24H22FN7O3S and a molecular weight of 507.55 g/mol. Its IUPAC name is ethyl 4-[6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate
PubChem CID171350237
Molecular FormulaC24H22FN7O3S
Molecular Weight507.55 g/mol
Exact Mass507.15
IUPAC Nameethyl 4-[6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5scnc5c4)n3)nc2)CC1
InChIInChI=1S/C24H22FN7O3S/c1-2-35-24(34)32-9-7-31(8-10-32)22(33)16-4-6-20(26-12-16)29-23-27-13-17(25)21(30-23)15-3-5-19-18(11-15)28-14-36-19/h3-6,11-14H,2,7-10H2,1H3,(H,26,27,29,30)
InChIKeyWMCRINFSROJMPG-UHFFFAOYSA-N
XLogP3.95
TPSA113.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate (CID 171350237) is ethyl 4-[6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5scnc5c4)n3)nc2)CC1.
What is the InChIKey of ethyl 4-[6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is WMCRINFSROJMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7O3S/c1-2-35-24(34)32-9-7-31(8-10-32)22(33)16-4-6-20(26-12-16)29-23-27-13-17(25)21(30-23)15-3-5-19-18(11-15)28-14-36-19/h3-6,11-14H,2,7-10H2,1H3,(H,26,27,29,30).
What are the key properties of ethyl 4-[6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 507.55 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 171350237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).