2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-N-(oxetan-3-yl)-5H-pyrrolo[3,2-d]pyrimidine-6-carboxamide

C22H25N7O3 — CID 138682644

IUPAC2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-N-(oxetan-3-yl)-5H-pyrrolo[3,2-d]pyrimidine-6-carboxamide
SMILESCc1cccc(/C=N/Nc2nc(N3CCOCC3)c3[nH]c(C(=O)NC4COC4)cc3n2)c1
InChIInChI=1S/C22H25N7O3/c1-14-3-2-4-15(9-14)11-23-28-22-26-17-10-18(21(30)24-16-12-32-13-16)25-19(17)20(27-22)29-5-7-31-8-6-29/h2-4,9-11,16,25H,5-8,12-13H2,1H3,(H,24,30)(H,26,27,28)/b23-11+
InChIKeyHPVZNEBRGYGYCQ-FOKLQQMPSA-N
MW435.49 g/mol
LogP1.68
Rot. Bonds6

About 2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-N-(oxetan-3-yl)-5H-pyrrolo[3,2-d]pyrimidine-6-carboxamide

2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-N-(oxetan-3-yl)-5H-pyrrolo[3,2-d]pyrimidine-6-carboxamide (PubChem CID 138682644) has the molecular formula C22H25N7O3 and a molecular weight of 435.49 g/mol. Its IUPAC name is 2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-N-(oxetan-3-yl)-5H-pyrrolo[3,2-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-N-(oxetan-3-yl)-5H-pyrrolo[3,2-d]pyrimidine-6-carboxamide
PubChem CID138682644
Molecular FormulaC22H25N7O3
Molecular Weight435.49 g/mol
Exact Mass435.20
IUPAC Name2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-N-(oxetan-3-yl)-5H-pyrrolo[3,2-d]pyrimidine-6-carboxamide
SMILESCc1cccc(/C=N/Nc2nc(N3CCOCC3)c3[nH]c(C(=O)NC4COC4)cc3n2)c1
InChIInChI=1S/C22H25N7O3/c1-14-3-2-4-15(9-14)11-23-28-22-26-17-10-18(21(30)24-16-12-32-13-16)25-19(17)20(27-22)29-5-7-31-8-6-29/h2-4,9-11,16,25H,5-8,12-13H2,1H3,(H,24,30)(H,26,27,28)/b23-11+
InChIKeyHPVZNEBRGYGYCQ-FOKLQQMPSA-N
XLogP1.68
TPSA116.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-N-piperidin-4-yl-5H-pyrrolo[3,2-d]pyrimidine-6-carboxamide
CID 138682636
N-methyl-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidine-6-carboxamide
CID 138682526
N-cyclohexyl-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-yl-7H-purine-8-carboxamide
CID 138682292
2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-N-piperidin-4-yl-5H-cyclopenta[d]pyrimidine-6-carboxamide
CID 172966903
N-cyclobutyl-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 155343098
N-cyclopentyl-2-(2-methylhydrazinyl)-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidine-6-carboxamide
CID 139293306
N-cyclohexyl-2-(2-methylhydrazinyl)-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidine-6-carboxamide
CID 139292967
(1-aminocyclopropyl)-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
CID 155732856
5-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-7-morpholin-4-yl-N-pyridin-2-yl-[1,3]oxazolo[4,5-d]pyrimidine-2-carboxamide
CID 138682574
2-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-pyridin-4-ylethanone
CID 155350583
tert-butyl 3-[[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]amino]azetidine-1-carboxylate
CID 155343165
3-[(E)-[(4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl)hydrazinylidene]methyl]phenol
CID 168922526

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-N-(oxetan-3-yl)-5H-pyrrolo[3,2-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-N-(oxetan-3-yl)-5H-pyrrolo[3,2-d]pyrimidine-6-carboxamide (CID 138682644) is 2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-N-(oxetan-3-yl)-5H-pyrrolo[3,2-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-N-(oxetan-3-yl)-5H-pyrrolo[3,2-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-N-(oxetan-3-yl)-5H-pyrrolo[3,2-d]pyrimidine-6-carboxamide is Cc1cccc(/C=N/Nc2nc(N3CCOCC3)c3[nH]c(C(=O)NC4COC4)cc3n2)c1.
What is the InChIKey of 2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-N-(oxetan-3-yl)-5H-pyrrolo[3,2-d]pyrimidine-6-carboxamide?
The InChIKey is HPVZNEBRGYGYCQ-FOKLQQMPSA-N. The full InChI is InChI=1S/C22H25N7O3/c1-14-3-2-4-15(9-14)11-23-28-22-26-17-10-18(21(30)24-16-12-32-13-16)25-19(17)20(27-22)29-5-7-31-8-6-29/h2-4,9-11,16,25H,5-8,12-13H2,1H3,(H,24,30)(H,26,27,28)/b23-11+.
What are the key properties of 2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-N-(oxetan-3-yl)-5H-pyrrolo[3,2-d]pyrimidine-6-carboxamide?
2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-N-(oxetan-3-yl)-5H-pyrrolo[3,2-d]pyrimidine-6-carboxamide has a molecular weight of 435.49 g/mol, XLogP of 1.68, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-N-(oxetan-3-yl)-5H-pyrrolo[3,2-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 138682644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).