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

C27H31N5O5S — CID 121320381

IUPACtert-butyl 2-(2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate
SMILESCOc1ccccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2ccn(C(=O)OC(C)(C)C)c2n1
InChIInChI=1S/C27H31N5O5S/c1-17(2)38(34,35)22-14-10-8-12-20(22)28-23-18-15-16-32(26(33)37-27(3,4)5)24(18)31-25(30-23)29-19-11-7-9-13-21(19)36-6/h7-17H,1-6H3,(H2,28,29,30,31)
InChIKeyPXYMXOCHVNEXNX-UHFFFAOYSA-N
MW537.64 g/mol
LogP5.89
Rot. Bonds7

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

tert-butyl 2-(2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate (PubChem CID 121320381) has the molecular formula C27H31N5O5S and a molecular weight of 537.64 g/mol. Its IUPAC name is tert-butyl 2-(2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate
PubChem CID121320381
Molecular FormulaC27H31N5O5S
Molecular Weight537.64 g/mol
Exact Mass537.20
IUPAC Nametert-butyl 2-(2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate
SMILESCOc1ccccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2ccn(C(=O)OC(C)(C)C)c2n1
InChIInChI=1S/C27H31N5O5S/c1-17(2)38(34,35)22-14-10-8-12-20(22)28-23-18-15-16-32(26(33)37-27(3,4)5)24(18)31-25(30-23)29-19-11-7-9-13-21(19)36-6/h7-17H,1-6H3,(H2,28,29,30,31)
InChIKeyPXYMXOCHVNEXNX-UHFFFAOYSA-N
XLogP5.89
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.64
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 2-(2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate (CID 121320381) is tert-butyl 2-(2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 2-(2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate is COc1ccccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2ccn(C(=O)OC(C)(C)C)c2n1.
What is the InChIKey of tert-butyl 2-(2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate?
The InChIKey is PXYMXOCHVNEXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O5S/c1-17(2)38(34,35)22-14-10-8-12-20(22)28-23-18-15-16-32(26(33)37-27(3,4)5)24(18)31-25(30-23)29-19-11-7-9-13-21(19)36-6/h7-17H,1-6H3,(H2,28,29,30,31).
What are the key properties of tert-butyl 2-(2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate?
tert-butyl 2-(2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate has a molecular weight of 537.64 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 121320381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).