tert-butyl (2S)-2-[[4-[7-methyl-6-(2-pyrrolidin-1-ylethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

C30H39N7O4 — CID 127046094

IUPACtert-butyl (2S)-2-[[4-[7-methyl-6-(2-pyrrolidin-1-ylethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCn1c(C(=O)NCCN2CCCC2)cc2c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)cc3)ncnc21
InChIInChI=1S/C30H39N7O4/c1-30(2,3)41-29(40)37-16-7-8-23(37)28(39)34-21-11-9-20(10-12-21)25-22-18-24(35(4)26(22)33-19-32-25)27(38)31-13-17-36-14-5-6-15-36/h9-12,18-19,23H,5-8,13-17H2,1-4H3,(H,31,38)(H,34,39)/t23-/m0/s1
InChIKeyGOXSAAVXSUUEEM-QHCPKHFHSA-N
MW561.69 g/mol
LogP3.80
Rot. Bonds7

About tert-butyl (2S)-2-[[4-[7-methyl-6-(2-pyrrolidin-1-ylethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[4-[7-methyl-6-(2-pyrrolidin-1-ylethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 127046094) has the molecular formula C30H39N7O4 and a molecular weight of 561.69 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[7-methyl-6-(2-pyrrolidin-1-ylethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-[7-methyl-6-(2-pyrrolidin-1-ylethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID127046094
Molecular FormulaC30H39N7O4
Molecular Weight561.69 g/mol
Exact Mass561.31
IUPAC Nametert-butyl (2S)-2-[[4-[7-methyl-6-(2-pyrrolidin-1-ylethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCn1c(C(=O)NCCN2CCCC2)cc2c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)cc3)ncnc21
InChIInChI=1S/C30H39N7O4/c1-30(2,3)41-29(40)37-16-7-8-23(37)28(39)34-21-11-9-20(10-12-21)25-22-18-24(35(4)26(22)33-19-32-25)27(38)31-13-17-36-14-5-6-15-36/h9-12,18-19,23H,5-8,13-17H2,1-4H3,(H,31,38)(H,34,39)/t23-/m0/s1
InChIKeyGOXSAAVXSUUEEM-QHCPKHFHSA-N
XLogP3.80
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.69
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S)-2-[[4-[7-methyl-6-(2-pyrrolidin-1-ylethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-[7-methyl-6-(2-pyrrolidin-1-ylethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[4-[7-methyl-6-(2-pyrrolidin-1-ylethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 127046094) is tert-butyl (2S)-2-[[4-[7-methyl-6-(2-pyrrolidin-1-ylethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-[7-methyl-6-(2-pyrrolidin-1-ylethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[4-[7-methyl-6-(2-pyrrolidin-1-ylethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is Cn1c(C(=O)NCCN2CCCC2)cc2c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)cc3)ncnc21.
What is the InChIKey of tert-butyl (2S)-2-[[4-[7-methyl-6-(2-pyrrolidin-1-ylethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is GOXSAAVXSUUEEM-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H39N7O4/c1-30(2,3)41-29(40)37-16-7-8-23(37)28(39)34-21-11-9-20(10-12-21)25-22-18-24(35(4)26(22)33-19-32-25)27(38)31-13-17-36-14-5-6-15-36/h9-12,18-19,23H,5-8,13-17H2,1-4H3,(H,31,38)(H,34,39)/t23-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-[7-methyl-6-(2-pyrrolidin-1-ylethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[4-[7-methyl-6-(2-pyrrolidin-1-ylethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 561.69 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-[7-methyl-6-(2-pyrrolidin-1-ylethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 127046094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).