(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-[6-(2-pyridin-3-ylethylamino)pyrazin-2-yl]methanone

C21H22N8O — CID 53488414

IUPAC(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-[6-(2-pyridin-3-ylethylamino)pyrazin-2-yl]methanone
SMILESCC(C)n1cc(C(=O)c2cncc(NCCc3cccnc3)n2)c2c(N)ncnc21
InChIInChI=1S/C21H22N8O/c1-13(2)29-11-15(18-20(22)26-12-27-21(18)29)19(30)16-9-24-10-17(28-16)25-7-5-14-4-3-6-23-8-14/h3-4,6,8-13H,5,7H2,1-2H3,(H,25,28)(H2,22,26,27)
InChIKeyWMUOCKJUZCEMCY-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.66
Rot. Bonds7

About (4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-[6-(2-pyridin-3-ylethylamino)pyrazin-2-yl]methanone

(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-[6-(2-pyridin-3-ylethylamino)pyrazin-2-yl]methanone (PubChem CID 53488414) has the molecular formula C21H22N8O and a molecular weight of 402.46 g/mol. Its IUPAC name is (4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-[6-(2-pyridin-3-ylethylamino)pyrazin-2-yl]methanone.

Molecular Properties

Compound Name(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-[6-(2-pyridin-3-ylethylamino)pyrazin-2-yl]methanone
PubChem CID53488414
Molecular FormulaC21H22N8O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-[6-(2-pyridin-3-ylethylamino)pyrazin-2-yl]methanone
SMILESCC(C)n1cc(C(=O)c2cncc(NCCc3cccnc3)n2)c2c(N)ncnc21
InChIInChI=1S/C21H22N8O/c1-13(2)29-11-15(18-20(22)26-12-27-21(18)29)19(30)16-9-24-10-17(28-16)25-7-5-14-4-3-6-23-8-14/h3-4,6,8-13H,5,7H2,1-2H3,(H,25,28)(H2,22,26,27)
InChIKeyWMUOCKJUZCEMCY-UHFFFAOYSA-N
XLogP2.66
TPSA124.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-[6-(2-pyridin-3-ylethylamino)pyrazin-2-yl]methanone?
The IUPAC name of (4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-[6-(2-pyridin-3-ylethylamino)pyrazin-2-yl]methanone (CID 53488414) is (4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-[6-(2-pyridin-3-ylethylamino)pyrazin-2-yl]methanone.
What is the SMILES notation for (4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-[6-(2-pyridin-3-ylethylamino)pyrazin-2-yl]methanone?
The canonical SMILES for (4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-[6-(2-pyridin-3-ylethylamino)pyrazin-2-yl]methanone is CC(C)n1cc(C(=O)c2cncc(NCCc3cccnc3)n2)c2c(N)ncnc21.
What is the InChIKey of (4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-[6-(2-pyridin-3-ylethylamino)pyrazin-2-yl]methanone?
The InChIKey is WMUOCKJUZCEMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O/c1-13(2)29-11-15(18-20(22)26-12-27-21(18)29)19(30)16-9-24-10-17(28-16)25-7-5-14-4-3-6-23-8-14/h3-4,6,8-13H,5,7H2,1-2H3,(H,25,28)(H2,22,26,27).
What are the key properties of (4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-[6-(2-pyridin-3-ylethylamino)pyrazin-2-yl]methanone?
(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-[6-(2-pyridin-3-ylethylamino)pyrazin-2-yl]methanone has a molecular weight of 402.46 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-[6-(2-pyridin-3-ylethylamino)pyrazin-2-yl]methanone is sourced from PubChem (CID 53488414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).