N-hydroxy-4-[3-(7-propan-2-yl-2-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]butanamide

C23H29N5O3 — CID 118366955

IUPACN-hydroxy-4-[3-(7-propan-2-yl-2-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]butanamide
SMILESCC(C)n1ccc2c(-c3cccc(OCCCC(=O)NO)c3)nc(N3CCCC3)nc21
InChIInChI=1S/C23H29N5O3/c1-16(2)28-13-10-19-21(24-23(25-22(19)28)27-11-3-4-12-27)17-7-5-8-18(15-17)31-14-6-9-20(29)26-30/h5,7-8,10,13,15-16,30H,3-4,6,9,11-12,14H2,1-2H3,(H,26,29)
InChIKeyVZVYHTFJYZJTHA-UHFFFAOYSA-N
MW423.52 g/mol
LogP3.94
Rot. Bonds8

About N-hydroxy-4-[3-(7-propan-2-yl-2-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]butanamide

N-hydroxy-4-[3-(7-propan-2-yl-2-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]butanamide (PubChem CID 118366955) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is N-hydroxy-4-[3-(7-propan-2-yl-2-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]butanamide.

Molecular Properties

Compound NameN-hydroxy-4-[3-(7-propan-2-yl-2-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]butanamide
PubChem CID118366955
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC NameN-hydroxy-4-[3-(7-propan-2-yl-2-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]butanamide
SMILESCC(C)n1ccc2c(-c3cccc(OCCCC(=O)NO)c3)nc(N3CCCC3)nc21
InChIInChI=1S/C23H29N5O3/c1-16(2)28-13-10-19-21(24-23(25-22(19)28)27-11-3-4-12-27)17-7-5-8-18(15-17)31-14-6-9-20(29)26-30/h5,7-8,10,13,15-16,30H,3-4,6,9,11-12,14H2,1-2H3,(H,26,29)
InChIKeyVZVYHTFJYZJTHA-UHFFFAOYSA-N
XLogP3.94
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-hydroxy-4-[3-(7-propan-2-yl-2-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]butanamide?
The IUPAC name of N-hydroxy-4-[3-(7-propan-2-yl-2-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]butanamide (CID 118366955) is N-hydroxy-4-[3-(7-propan-2-yl-2-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]butanamide.
What is the SMILES notation for N-hydroxy-4-[3-(7-propan-2-yl-2-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]butanamide?
The canonical SMILES for N-hydroxy-4-[3-(7-propan-2-yl-2-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]butanamide is CC(C)n1ccc2c(-c3cccc(OCCCC(=O)NO)c3)nc(N3CCCC3)nc21.
What is the InChIKey of N-hydroxy-4-[3-(7-propan-2-yl-2-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]butanamide?
The InChIKey is VZVYHTFJYZJTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-16(2)28-13-10-19-21(24-23(25-22(19)28)27-11-3-4-12-27)17-7-5-8-18(15-17)31-14-6-9-20(29)26-30/h5,7-8,10,13,15-16,30H,3-4,6,9,11-12,14H2,1-2H3,(H,26,29).
What are the key properties of N-hydroxy-4-[3-(7-propan-2-yl-2-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]butanamide?
N-hydroxy-4-[3-(7-propan-2-yl-2-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]butanamide has a molecular weight of 423.52 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[3-(7-propan-2-yl-2-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]butanamide is sourced from PubChem (CID 118366955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).