tert-butyl 2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate

C32H40N6O6S — CID 121320439

IUPACtert-butyl 2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate
SMILESCOc1cc(N2CCC(O)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2ccn(C(=O)OC(C)(C)C)c2n1
InChIInChI=1S/C32H40N6O6S/c1-20(2)45(41,42)27-10-8-7-9-25(27)33-28-23-15-18-38(31(40)44-32(3,4)5)29(23)36-30(35-28)34-24-12-11-21(19-26(24)43-6)37-16-13-22(39)14-17-37/h7-12,15,18-20,22,39H,13-14,16-17H2,1-6H3,(H2,33,34,35,36)
InChIKeyRNKINONFHTUEFN-UHFFFAOYSA-N
MW636.78 g/mol
LogP5.85
Rot. Bonds8

About tert-butyl 2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate

tert-butyl 2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate (PubChem CID 121320439) has the molecular formula C32H40N6O6S and a molecular weight of 636.78 g/mol. Its IUPAC name is tert-butyl 2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate
PubChem CID121320439
Molecular FormulaC32H40N6O6S
Molecular Weight636.78 g/mol
Exact Mass636.27
IUPAC Nametert-butyl 2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate
SMILESCOc1cc(N2CCC(O)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2ccn(C(=O)OC(C)(C)C)c2n1
InChIInChI=1S/C32H40N6O6S/c1-20(2)45(41,42)27-10-8-7-9-25(27)33-28-23-15-18-38(31(40)44-32(3,4)5)29(23)36-30(35-28)34-24-12-11-21(19-26(24)43-6)37-16-13-22(39)14-17-37/h7-12,15,18-20,22,39H,13-14,16-17H2,1-6H3,(H2,33,34,35,36)
InChIKeyRNKINONFHTUEFN-UHFFFAOYSA-N
XLogP5.85
TPSA147.91 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500636.78
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate (CID 121320439) is tert-butyl 2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate is COc1cc(N2CCC(O)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2ccn(C(=O)OC(C)(C)C)c2n1.
What is the InChIKey of tert-butyl 2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate?
The InChIKey is RNKINONFHTUEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O6S/c1-20(2)45(41,42)27-10-8-7-9-25(27)33-28-23-15-18-38(31(40)44-32(3,4)5)29(23)36-30(35-28)34-24-12-11-21(19-26(24)43-6)37-16-13-22(39)14-17-37/h7-12,15,18-20,22,39H,13-14,16-17H2,1-6H3,(H2,33,34,35,36).
What are the key properties of tert-butyl 2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate?
tert-butyl 2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate has a molecular weight of 636.78 g/mol, XLogP of 5.85, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 121320439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).