tert-butyl 2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C16H25N5O2 — CID 59493735

IUPACtert-butyl 2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCN1CCN(c2ncc3c(n2)CN(C(=O)OC(C)(C)C)C3)CC1
InChIInChI=1S/C16H25N5O2/c1-16(2,3)23-15(22)21-10-12-9-17-14(18-13(12)11-21)20-7-5-19(4)6-8-20/h9H,5-8,10-11H2,1-4H3
InChIKeyXMSUSVUCRDSOLV-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.48
Rot. Bonds1

About tert-butyl 2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

tert-butyl 2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 59493735) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is tert-butyl 2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID59493735
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Nametert-butyl 2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCN1CCN(c2ncc3c(n2)CN(C(=O)OC(C)(C)C)C3)CC1
InChIInChI=1S/C16H25N5O2/c1-16(2,3)23-15(22)21-10-12-9-17-14(18-13(12)11-21)20-7-5-19(4)6-8-20/h9H,5-8,10-11H2,1-4H3
InChIKeyXMSUSVUCRDSOLV-UHFFFAOYSA-N
XLogP1.48
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 59493735) is tert-butyl 2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is CN1CCN(c2ncc3c(n2)CN(C(=O)OC(C)(C)C)C3)CC1.
What is the InChIKey of tert-butyl 2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is XMSUSVUCRDSOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-16(2,3)23-15(22)21-10-12-9-17-14(18-13(12)11-21)20-7-5-19(4)6-8-20/h9H,5-8,10-11H2,1-4H3.
What are the key properties of tert-butyl 2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 319.41 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 59493735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).