4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbenzonitrile

C22H22N8O — CID 59244834

IUPAC4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21
InChIInChI=1S/C22H22N8O/c1-14-10-15(11-23)2-3-18(14)30-5-4-17-19(16-12-25-21(24)26-13-16)27-22(28-20(17)30)29-6-8-31-9-7-29/h2-3,10,12-13H,4-9H2,1H3,(H2,24,25,26)
InChIKeyWGVOBVCENGPUFP-UHFFFAOYSA-N
MW414.47 g/mol
LogP2.23
Rot. Bonds3

About 4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbenzonitrile

4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbenzonitrile (PubChem CID 59244834) has the molecular formula C22H22N8O and a molecular weight of 414.47 g/mol. Its IUPAC name is 4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbenzonitrile
PubChem CID59244834
Molecular FormulaC22H22N8O
Molecular Weight414.47 g/mol
Exact Mass414.19
IUPAC Name4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21
InChIInChI=1S/C22H22N8O/c1-14-10-15(11-23)2-3-18(14)30-5-4-17-19(16-12-25-21(24)26-13-16)27-22(28-20(17)30)29-6-8-31-9-7-29/h2-3,10,12-13H,4-9H2,1H3,(H2,24,25,26)
InChIKeyWGVOBVCENGPUFP-UHFFFAOYSA-N
XLogP2.23
TPSA117.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbenzonitrile?
The IUPAC name of 4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbenzonitrile (CID 59244834) is 4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbenzonitrile?
The canonical SMILES for 4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21.
What is the InChIKey of 4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbenzonitrile?
The InChIKey is WGVOBVCENGPUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O/c1-14-10-15(11-23)2-3-18(14)30-5-4-17-19(16-12-25-21(24)26-13-16)27-22(28-20(17)30)29-6-8-31-9-7-29/h2-3,10,12-13H,4-9H2,1H3,(H2,24,25,26).
What are the key properties of 4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbenzonitrile?
4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbenzonitrile has a molecular weight of 414.47 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbenzonitrile is sourced from PubChem (CID 59244834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).