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Tert-butyl 2,5-dimethyl-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate

C23H29N5O2 — CID 175580617

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl 2,5-dimethyl-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
SMILESCC1CN(c2ncnc3[nH]cc(-c4ccccc4)c23)C(C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H29N5O2/c1-15-13-28(22(29)30-23(3,4)5)16(2)12-27(15)21-19-18(17-9-7-6-8-10-17)11-24-20(19)25-14-26-21/h6-11,14-16H,12-13H2,1-5H3,(H,24,25,26)
InChIKeyFVQOOGQXIRSKKA-UHFFFAOYSA-N
MW407.52 g/mol
LogP4.46
Rot. Bonds2

About Tert-butyl 2,5-dimethyl-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate

Tert-butyl 2,5-dimethyl-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 175580617) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is tert-butyl 2,5-dimethyl-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound NameTert-butyl 2,5-dimethyl-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
PubChem CID175580617
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Nametert-butyl 2,5-dimethyl-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
SMILESCC1CN(c2ncnc3[nH]cc(-c4ccccc4)c23)C(C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H29N5O2/c1-15-13-28(22(29)30-23(3,4)5)16(2)12-27(15)21-19-18(17-9-7-6-8-10-17)11-24-20(19)25-14-26-21/h6-11,14-16H,12-13H2,1-5H3,(H,24,25,26)
InChIKeyFVQOOGQXIRSKKA-UHFFFAOYSA-N
XLogP4.46
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl 2,5-dimethyl-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate?
The IUPAC name of Tert-butyl 2,5-dimethyl-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate (CID 175580617) is tert-butyl 2,5-dimethyl-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for Tert-butyl 2,5-dimethyl-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for Tert-butyl 2,5-dimethyl-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate is CC1CN(c2ncnc3[nH]cc(-c4ccccc4)c23)C(C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of Tert-butyl 2,5-dimethyl-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate?
The InChIKey is FVQOOGQXIRSKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-15-13-28(22(29)30-23(3,4)5)16(2)12-27(15)21-19-18(17-9-7-6-8-10-17)11-24-20(19)25-14-26-21/h6-11,14-16H,12-13H2,1-5H3,(H,24,25,26).
What are the key properties of Tert-butyl 2,5-dimethyl-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate?
Tert-butyl 2,5-dimethyl-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 407.52 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 2,5-dimethyl-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 175580617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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