(1-tert-butylpyrrol-3-yl)-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone

C17H22N4O — CID 56760584

IUPAC(1-tert-butylpyrrol-3-yl)-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone
SMILESCCc1ncc2c(n1)CN(C(=O)c1ccn(C(C)(C)C)c1)C2
InChIInChI=1S/C17H22N4O/c1-5-15-18-8-13-9-20(11-14(13)19-15)16(22)12-6-7-21(10-12)17(2,3)4/h6-8,10H,5,9,11H2,1-4H3
InChIKeyJMHHBYWVJXADEE-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.75
Rot. Bonds2

About (1-tert-butylpyrrol-3-yl)-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone

(1-tert-butylpyrrol-3-yl)-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone (PubChem CID 56760584) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is (1-tert-butylpyrrol-3-yl)-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone.

Molecular Properties

Compound Name(1-tert-butylpyrrol-3-yl)-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone
PubChem CID56760584
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name(1-tert-butylpyrrol-3-yl)-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone
SMILESCCc1ncc2c(n1)CN(C(=O)c1ccn(C(C)(C)C)c1)C2
InChIInChI=1S/C17H22N4O/c1-5-15-18-8-13-9-20(11-14(13)19-15)16(22)12-6-7-21(10-12)17(2,3)4/h6-8,10H,5,9,11H2,1-4H3
InChIKeyJMHHBYWVJXADEE-UHFFFAOYSA-N
XLogP2.75
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-tert-butylpyrrol-3-yl)-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone?
The IUPAC name of (1-tert-butylpyrrol-3-yl)-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone (CID 56760584) is (1-tert-butylpyrrol-3-yl)-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone.
What is the SMILES notation for (1-tert-butylpyrrol-3-yl)-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone?
The canonical SMILES for (1-tert-butylpyrrol-3-yl)-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone is CCc1ncc2c(n1)CN(C(=O)c1ccn(C(C)(C)C)c1)C2.
What is the InChIKey of (1-tert-butylpyrrol-3-yl)-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone?
The InChIKey is JMHHBYWVJXADEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-5-15-18-8-13-9-20(11-14(13)19-15)16(22)12-6-7-21(10-12)17(2,3)4/h6-8,10H,5,9,11H2,1-4H3.
What are the key properties of (1-tert-butylpyrrol-3-yl)-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone?
(1-tert-butylpyrrol-3-yl)-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone has a molecular weight of 298.39 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butylpyrrol-3-yl)-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone is sourced from PubChem (CID 56760584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).