tert-butyl 2-(2-methoxy-4-morpholin-4-ylanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate

C31H38N6O6S — CID 121320360

IUPACtert-butyl 2-(2-methoxy-4-morpholin-4-ylanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate
SMILESCOc1cc(N2CCOCC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2ccn(C(=O)OC(C)(C)C)c2n1
InChIInChI=1S/C31H38N6O6S/c1-20(2)44(39,40)26-10-8-7-9-24(26)32-27-22-13-14-37(30(38)43-31(3,4)5)28(22)35-29(34-27)33-23-12-11-21(19-25(23)41-6)36-15-17-42-18-16-36/h7-14,19-20H,15-18H2,1-6H3,(H2,32,33,34,35)
InChIKeyLBHOYDDSZWVMLO-UHFFFAOYSA-N
MW622.75 g/mol
LogP5.73
Rot. Bonds8

About tert-butyl 2-(2-methoxy-4-morpholin-4-ylanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate

tert-butyl 2-(2-methoxy-4-morpholin-4-ylanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate (PubChem CID 121320360) has the molecular formula C31H38N6O6S and a molecular weight of 622.75 g/mol. Its IUPAC name is tert-butyl 2-(2-methoxy-4-morpholin-4-ylanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-methoxy-4-morpholin-4-ylanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate
PubChem CID121320360
Molecular FormulaC31H38N6O6S
Molecular Weight622.75 g/mol
Exact Mass622.26
IUPAC Nametert-butyl 2-(2-methoxy-4-morpholin-4-ylanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate
SMILESCOc1cc(N2CCOCC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2ccn(C(=O)OC(C)(C)C)c2n1
InChIInChI=1S/C31H38N6O6S/c1-20(2)44(39,40)26-10-8-7-9-24(26)32-27-22-13-14-37(30(38)43-31(3,4)5)28(22)35-29(34-27)33-23-12-11-21(19-25(23)41-6)36-15-17-42-18-16-36/h7-14,19-20H,15-18H2,1-6H3,(H2,32,33,34,35)
InChIKeyLBHOYDDSZWVMLO-UHFFFAOYSA-N
XLogP5.73
TPSA136.91 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500622.75
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 2-(2-methoxy-4-morpholin-4-ylanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-methoxy-4-morpholin-4-ylanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 2-(2-methoxy-4-morpholin-4-ylanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate (CID 121320360) is tert-butyl 2-(2-methoxy-4-morpholin-4-ylanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-methoxy-4-morpholin-4-ylanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 2-(2-methoxy-4-morpholin-4-ylanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate is COc1cc(N2CCOCC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2ccn(C(=O)OC(C)(C)C)c2n1.
What is the InChIKey of tert-butyl 2-(2-methoxy-4-morpholin-4-ylanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate?
The InChIKey is LBHOYDDSZWVMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O6S/c1-20(2)44(39,40)26-10-8-7-9-24(26)32-27-22-13-14-37(30(38)43-31(3,4)5)28(22)35-29(34-27)33-23-12-11-21(19-25(23)41-6)36-15-17-42-18-16-36/h7-14,19-20H,15-18H2,1-6H3,(H2,32,33,34,35).
What are the key properties of tert-butyl 2-(2-methoxy-4-morpholin-4-ylanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate?
tert-butyl 2-(2-methoxy-4-morpholin-4-ylanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate has a molecular weight of 622.75 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-methoxy-4-morpholin-4-ylanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 121320360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).