tert-butyl 4-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate

C16H25N5O2 — CID 67539665

IUPACtert-butyl 4-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
SMILESCC1CNc2ncnc(N3CCN(C(=O)OC(C)(C)C)CC3)c21
InChIInChI=1S/C16H25N5O2/c1-11-9-17-13-12(11)14(19-10-18-13)20-5-7-21(8-6-20)15(22)23-16(2,3)4/h10-11H,5-9H2,1-4H3,(H,17,18,19)
InChIKeyOLFVDSPBALCXQA-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.06
Rot. Bonds1

About tert-butyl 4-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate

tert-butyl 4-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 67539665) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is tert-butyl 4-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
PubChem CID67539665
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Nametert-butyl 4-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
SMILESCC1CNc2ncnc(N3CCN(C(=O)OC(C)(C)C)CC3)c21
InChIInChI=1S/C16H25N5O2/c1-11-9-17-13-12(11)14(19-10-18-13)20-5-7-21(8-6-20)15(22)23-16(2,3)4/h10-11H,5-9H2,1-4H3,(H,17,18,19)
InChIKeyOLFVDSPBALCXQA-UHFFFAOYSA-N
XLogP2.06
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate (CID 67539665) is tert-butyl 4-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate is CC1CNc2ncnc(N3CCN(C(=O)OC(C)(C)C)CC3)c21.
What is the InChIKey of tert-butyl 4-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate?
The InChIKey is OLFVDSPBALCXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-11-9-17-13-12(11)14(19-10-18-13)20-5-7-21(8-6-20)15(22)23-16(2,3)4/h10-11H,5-9H2,1-4H3,(H,17,18,19).
What are the key properties of tert-butyl 4-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate?
tert-butyl 4-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 319.41 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 67539665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).