N-[6-(hydroxyamino)-6-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)hexyl]benzamide

C19H22N6O3 — CID 175407919

IUPACN-[6-(hydroxyamino)-6-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)hexyl]benzamide
SMILESO=C(CC(CCCNC(=O)c1ccccc1)Nc1ncnc2[nH]ccc12)NO
InChIInChI=1S/C19H22N6O3/c26-16(25-28)11-14(24-18-15-8-10-20-17(15)22-12-23-18)7-4-9-21-19(27)13-5-2-1-3-6-13/h1-3,5-6,8,10,12,14,28H,4,7,9,11H2,(H,21,27)(H,25,26)(H2,20,22,23,24)
InChIKeyOPYXMNBLQVEJCX-UHFFFAOYSA-N
MW382.42 g/mol
LogP1.84
Rot. Bonds9

About N-[6-(hydroxyamino)-6-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)hexyl]benzamide

N-[6-(hydroxyamino)-6-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)hexyl]benzamide (PubChem CID 175407919) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is N-[6-(hydroxyamino)-6-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)hexyl]benzamide.

Molecular Properties

Compound NameN-[6-(hydroxyamino)-6-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)hexyl]benzamide
PubChem CID175407919
Molecular FormulaC19H22N6O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC NameN-[6-(hydroxyamino)-6-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)hexyl]benzamide
SMILESO=C(CC(CCCNC(=O)c1ccccc1)Nc1ncnc2[nH]ccc12)NO
InChIInChI=1S/C19H22N6O3/c26-16(25-28)11-14(24-18-15-8-10-20-17(15)22-12-23-18)7-4-9-21-19(27)13-5-2-1-3-6-13/h1-3,5-6,8,10,12,14,28H,4,7,9,11H2,(H,21,27)(H,25,26)(H2,20,22,23,24)
InChIKeyOPYXMNBLQVEJCX-UHFFFAOYSA-N
XLogP1.84
TPSA132.03 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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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Related Compounds

(2R)-3-phenylmethoxy-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propan-1-ol
CID 175667906
N-(4-phenylbutyl)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxamide
CID 158201886
(2R)-4-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pentanoic acid
CID 122049116
N-[4-[[1-(4-fluorophenyl)cyclohexyl]carbamoylamino]-7-(hydroxyamino)-7-oxoheptyl]benzamide
CID 171618452
N-(3-amino-3-phenylpropyl)benzamide
CID 80506685
N-(4-hydrazinyl-4-oxobutyl)benzamide
CID 4736868
N-[4-(1-aminohexan-2-ylamino)-4-oxobutyl]benzamide
CID 119668614
3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carboxylic acid
CID 118116183
N-(8-benzamidooctyl)-N'-(1,3-dihydroxypropan-2-yl)butanediamide
CID 16751773
N-[4-oxo-4-[2-(1H-pyrrole-2-carbonyl)hydrazinyl]butyl]benzamide
CID 78814112
3-benzamidopropyl (3S)-3-hydroxy-3-phenylpropanoate
CID 175175993
N-(3-cyanopropyl)benzamide
CID 62666234

Frequently Asked Questions

What is the IUPAC name of N-[6-(hydroxyamino)-6-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)hexyl]benzamide?
The IUPAC name of N-[6-(hydroxyamino)-6-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)hexyl]benzamide (CID 175407919) is N-[6-(hydroxyamino)-6-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)hexyl]benzamide.
What is the SMILES notation for N-[6-(hydroxyamino)-6-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)hexyl]benzamide?
The canonical SMILES for N-[6-(hydroxyamino)-6-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)hexyl]benzamide is O=C(CC(CCCNC(=O)c1ccccc1)Nc1ncnc2[nH]ccc12)NO.
What is the InChIKey of N-[6-(hydroxyamino)-6-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)hexyl]benzamide?
The InChIKey is OPYXMNBLQVEJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3/c26-16(25-28)11-14(24-18-15-8-10-20-17(15)22-12-23-18)7-4-9-21-19(27)13-5-2-1-3-6-13/h1-3,5-6,8,10,12,14,28H,4,7,9,11H2,(H,21,27)(H,25,26)(H2,20,22,23,24).
What are the key properties of N-[6-(hydroxyamino)-6-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)hexyl]benzamide?
N-[6-(hydroxyamino)-6-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)hexyl]benzamide has a molecular weight of 382.42 g/mol, XLogP of 1.84, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(hydroxyamino)-6-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)hexyl]benzamide is sourced from PubChem (CID 175407919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).