methyl 3-[[5-fluoro-2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate

C26H31FN6O3S — CID 162644021

IUPACmethyl 3-[[5-fluoro-2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCC(N4CCCC4)CC3)cc2OC)ncc1F
InChIInChI=1S/C26H31FN6O3S/c1-35-22-15-18(33-12-7-17(8-13-33)32-10-3-4-11-32)5-6-20(22)30-26-28-16-19(27)24(31-26)29-21-9-14-37-23(21)25(34)36-2/h5-6,9,14-17H,3-4,7-8,10-13H2,1-2H3,(H2,28,29,30,31)
InChIKeyYXQYFSFTBNSCOL-UHFFFAOYSA-N
MW526.64 g/mol
LogP5.02
Rot. Bonds8

About methyl 3-[[5-fluoro-2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate

methyl 3-[[5-fluoro-2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate (PubChem CID 162644021) has the molecular formula C26H31FN6O3S and a molecular weight of 526.64 g/mol. Its IUPAC name is methyl 3-[[5-fluoro-2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[5-fluoro-2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate
PubChem CID162644021
Molecular FormulaC26H31FN6O3S
Molecular Weight526.64 g/mol
Exact Mass526.22
IUPAC Namemethyl 3-[[5-fluoro-2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCC(N4CCCC4)CC3)cc2OC)ncc1F
InChIInChI=1S/C26H31FN6O3S/c1-35-22-15-18(33-12-7-17(8-13-33)32-10-3-4-11-32)5-6-20(22)30-26-28-16-19(27)24(31-26)29-21-9-14-37-23(21)25(34)36-2/h5-6,9,14-17H,3-4,7-8,10-13H2,1-2H3,(H2,28,29,30,31)
InChIKeyYXQYFSFTBNSCOL-UHFFFAOYSA-N
XLogP5.02
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.64
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-fluoro-2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[5-fluoro-2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate (CID 162644021) is methyl 3-[[5-fluoro-2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[5-fluoro-2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[5-fluoro-2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCC(N4CCCC4)CC3)cc2OC)ncc1F.
What is the InChIKey of methyl 3-[[5-fluoro-2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate?
The InChIKey is YXQYFSFTBNSCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O3S/c1-35-22-15-18(33-12-7-17(8-13-33)32-10-3-4-11-32)5-6-20(22)30-26-28-16-19(27)24(31-26)29-21-9-14-37-23(21)25(34)36-2/h5-6,9,14-17H,3-4,7-8,10-13H2,1-2H3,(H2,28,29,30,31).
What are the key properties of methyl 3-[[5-fluoro-2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate?
methyl 3-[[5-fluoro-2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate has a molecular weight of 526.64 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-fluoro-2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 162644021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).