7-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-N-hydroxyheptanamide

C21H28N8O3 — CID 118374514

IUPAC7-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-N-hydroxyheptanamide
SMILESNc1ncc(-c2nc(N3CCOCC3)c3ccn(CCCCCCC(=O)NO)c3n2)cn1
InChIInChI=1S/C21H28N8O3/c22-21-23-13-15(14-24-21)18-25-19-16(20(26-18)29-9-11-32-12-10-29)6-8-28(19)7-4-2-1-3-5-17(30)27-31/h6,8,13-14,31H,1-5,7,9-12H2,(H,27,30)(H2,22,23,24)
InChIKeyYLDAIYDYJXZDGW-UHFFFAOYSA-N
MW440.51 g/mol
LogP1.76
Rot. Bonds9

About 7-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-N-hydroxyheptanamide

7-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-N-hydroxyheptanamide (PubChem CID 118374514) has the molecular formula C21H28N8O3 and a molecular weight of 440.51 g/mol. Its IUPAC name is 7-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-N-hydroxyheptanamide.

Molecular Properties

Compound Name7-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-N-hydroxyheptanamide
PubChem CID118374514
Molecular FormulaC21H28N8O3
Molecular Weight440.51 g/mol
Exact Mass440.23
IUPAC Name7-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-N-hydroxyheptanamide
SMILESNc1ncc(-c2nc(N3CCOCC3)c3ccn(CCCCCCC(=O)NO)c3n2)cn1
InChIInChI=1S/C21H28N8O3/c22-21-23-13-15(14-24-21)18-25-19-16(20(26-18)29-9-11-32-12-10-29)6-8-28(19)7-4-2-1-3-5-17(30)27-31/h6,8,13-14,31H,1-5,7,9-12H2,(H,27,30)(H2,22,23,24)
InChIKeyYLDAIYDYJXZDGW-UHFFFAOYSA-N
XLogP1.76
TPSA144.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-N-hydroxyheptanamide?
The IUPAC name of 7-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-N-hydroxyheptanamide (CID 118374514) is 7-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-N-hydroxyheptanamide.
What is the SMILES notation for 7-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-N-hydroxyheptanamide?
The canonical SMILES for 7-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-N-hydroxyheptanamide is Nc1ncc(-c2nc(N3CCOCC3)c3ccn(CCCCCCC(=O)NO)c3n2)cn1.
What is the InChIKey of 7-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-N-hydroxyheptanamide?
The InChIKey is YLDAIYDYJXZDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8O3/c22-21-23-13-15(14-24-21)18-25-19-16(20(26-18)29-9-11-32-12-10-29)6-8-28(19)7-4-2-1-3-5-17(30)27-31/h6,8,13-14,31H,1-5,7,9-12H2,(H,27,30)(H2,22,23,24).
What are the key properties of 7-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-N-hydroxyheptanamide?
7-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-N-hydroxyheptanamide has a molecular weight of 440.51 g/mol, XLogP of 1.76, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-N-hydroxyheptanamide is sourced from PubChem (CID 118374514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).