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

C27H34N6O3S — CID 162643061

IUPACmethyl 3-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCC(N4CCCC4)CC3)cc2OC)ncc1C
InChIInChI=1S/C27H34N6O3S/c1-18-17-28-27(31-25(18)29-22-10-15-37-24(22)26(34)36-3)30-21-7-6-20(16-23(21)35-2)33-13-8-19(9-14-33)32-11-4-5-12-32/h6-7,10,15-17,19H,4-5,8-9,11-14H2,1-3H3,(H2,28,29,30,31)
InChIKeyHSDRBLSQJHLCPP-UHFFFAOYSA-N
MW522.68 g/mol
LogP5.19
Rot. Bonds8

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

methyl 3-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxylate (PubChem CID 162643061) has the molecular formula C27H34N6O3S and a molecular weight of 522.68 g/mol. Its IUPAC name is methyl 3-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxylate
PubChem CID162643061
Molecular FormulaC27H34N6O3S
Molecular Weight522.68 g/mol
Exact Mass522.24
IUPAC Namemethyl 3-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCC(N4CCCC4)CC3)cc2OC)ncc1C
InChIInChI=1S/C27H34N6O3S/c1-18-17-28-27(31-25(18)29-22-10-15-37-24(22)26(34)36-3)30-21-7-6-20(16-23(21)35-2)33-13-8-19(9-14-33)32-11-4-5-12-32/h6-7,10,15-17,19H,4-5,8-9,11-14H2,1-3H3,(H2,28,29,30,31)
InChIKeyHSDRBLSQJHLCPP-UHFFFAOYSA-N
XLogP5.19
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.68
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxylate (CID 162643061) is methyl 3-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCC(N4CCCC4)CC3)cc2OC)ncc1C.
What is the InChIKey of methyl 3-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxylate?
The InChIKey is HSDRBLSQJHLCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O3S/c1-18-17-28-27(31-25(18)29-22-10-15-37-24(22)26(34)36-3)30-21-7-6-20(16-23(21)35-2)33-13-8-19(9-14-33)32-11-4-5-12-32/h6-7,10,15-17,19H,4-5,8-9,11-14H2,1-3H3,(H2,28,29,30,31).
What are the key properties of methyl 3-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxylate has a molecular weight of 522.68 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 162643061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).