tert-butyl N-[1-(4-amino-6-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate

C16H25N5O2 — CID 139540677

IUPACtert-butyl N-[1-(4-amino-6-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate
SMILESC=CC(CN1c2ncnc(N)c2CC1C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H25N5O2/c1-6-11(20-15(22)23-16(3,4)5)8-21-10(2)7-12-13(17)18-9-19-14(12)21/h6,9-11H,1,7-8H2,2-5H3,(H,20,22)(H2,17,18,19)
InChIKeyDYTLWCHNDRXZEL-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.89
Rot. Bonds4

About tert-butyl N-[1-(4-amino-6-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate

tert-butyl N-[1-(4-amino-6-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate (PubChem CID 139540677) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is tert-butyl N-[1-(4-amino-6-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-amino-6-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate
PubChem CID139540677
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Nametert-butyl N-[1-(4-amino-6-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate
SMILESC=CC(CN1c2ncnc(N)c2CC1C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H25N5O2/c1-6-11(20-15(22)23-16(3,4)5)8-21-10(2)7-12-13(17)18-9-19-14(12)21/h6,9-11H,1,7-8H2,2-5H3,(H,20,22)(H2,17,18,19)
InChIKeyDYTLWCHNDRXZEL-UHFFFAOYSA-N
XLogP1.89
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-amino-6-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-amino-6-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate (CID 139540677) is tert-butyl N-[1-(4-amino-6-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-amino-6-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-amino-6-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate is C=CC(CN1c2ncnc(N)c2CC1C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(4-amino-6-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate?
The InChIKey is DYTLWCHNDRXZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-6-11(20-15(22)23-16(3,4)5)8-21-10(2)7-12-13(17)18-9-19-14(12)21/h6,9-11H,1,7-8H2,2-5H3,(H,20,22)(H2,17,18,19).
What are the key properties of tert-butyl N-[1-(4-amino-6-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate?
tert-butyl N-[1-(4-amino-6-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate has a molecular weight of 319.41 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-amino-6-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate is sourced from PubChem (CID 139540677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).