(2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(tetrazol-1-yl)propan-1-one

C14H19N7O — CID 56757493

IUPAC(2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(tetrazol-1-yl)propan-1-one
SMILESC[C@@H](C(=O)N1Cc2cnc(C(C)(C)C)nc2C1)n1cnnn1
InChIInChI=1S/C14H19N7O/c1-9(21-8-16-18-19-21)12(22)20-6-10-5-15-13(14(2,3)4)17-11(10)7-20/h5,8-9H,6-7H2,1-4H3/t9-/m0/s1
InChIKeyZTOBTILUPBVFLH-VIFPVBQESA-N
MW301.35 g/mol
LogP0.86
Rot. Bonds2

About (2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(tetrazol-1-yl)propan-1-one

(2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(tetrazol-1-yl)propan-1-one (PubChem CID 56757493) has the molecular formula C14H19N7O and a molecular weight of 301.35 g/mol. Its IUPAC name is (2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(tetrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(tetrazol-1-yl)propan-1-one
PubChem CID56757493
Molecular FormulaC14H19N7O
Molecular Weight301.35 g/mol
Exact Mass301.17
IUPAC Name(2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(tetrazol-1-yl)propan-1-one
SMILESC[C@@H](C(=O)N1Cc2cnc(C(C)(C)C)nc2C1)n1cnnn1
InChIInChI=1S/C14H19N7O/c1-9(21-8-16-18-19-21)12(22)20-6-10-5-15-13(14(2,3)4)17-11(10)7-20/h5,8-9H,6-7H2,1-4H3/t9-/m0/s1
InChIKeyZTOBTILUPBVFLH-VIFPVBQESA-N
XLogP0.86
TPSA89.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(tetrazol-1-yl)propan-1-one?
The IUPAC name of (2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(tetrazol-1-yl)propan-1-one (CID 56757493) is (2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(tetrazol-1-yl)propan-1-one.
What is the SMILES notation for (2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(tetrazol-1-yl)propan-1-one?
The canonical SMILES for (2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(tetrazol-1-yl)propan-1-one is C[C@@H](C(=O)N1Cc2cnc(C(C)(C)C)nc2C1)n1cnnn1.
What is the InChIKey of (2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(tetrazol-1-yl)propan-1-one?
The InChIKey is ZTOBTILUPBVFLH-VIFPVBQESA-N. The full InChI is InChI=1S/C14H19N7O/c1-9(21-8-16-18-19-21)12(22)20-6-10-5-15-13(14(2,3)4)17-11(10)7-20/h5,8-9H,6-7H2,1-4H3/t9-/m0/s1.
What are the key properties of (2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(tetrazol-1-yl)propan-1-one?
(2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(tetrazol-1-yl)propan-1-one has a molecular weight of 301.35 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(tetrazol-1-yl)propan-1-one is sourced from PubChem (CID 56757493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).