N,N-dimethyl-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-sulfonamide

C20H27N7O3S — CID 164784119

IUPACN,N-dimethyl-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-sulfonamide
SMILESCc1cccc(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CN(S(=O)(=O)N(C)C)C3)c1
InChIInChI=1S/C20H27N7O3S/c1-15-5-4-6-16(11-15)12-21-24-20-22-18-14-27(31(28,29)25(2)3)13-17(18)19(23-20)26-7-9-30-10-8-26/h4-6,11-12H,7-10,13-14H2,1-3H3,(H,22,23,24)/b21-12+
InChIKeyHMSTWAGUHSXHCQ-CIAFOILYSA-N
MW445.55 g/mol
LogP1.19
Rot. Bonds6

About N,N-dimethyl-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-sulfonamide

N,N-dimethyl-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-sulfonamide (PubChem CID 164784119) has the molecular formula C20H27N7O3S and a molecular weight of 445.55 g/mol. Its IUPAC name is N,N-dimethyl-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-sulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-sulfonamide
PubChem CID164784119
Molecular FormulaC20H27N7O3S
Molecular Weight445.55 g/mol
Exact Mass445.19
IUPAC NameN,N-dimethyl-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-sulfonamide
SMILESCc1cccc(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CN(S(=O)(=O)N(C)C)C3)c1
InChIInChI=1S/C20H27N7O3S/c1-15-5-4-6-16(11-15)12-21-24-20-22-18-14-27(31(28,29)25(2)3)13-17(18)19(23-20)26-7-9-30-10-8-26/h4-6,11-12H,7-10,13-14H2,1-3H3,(H,22,23,24)/b21-12+
InChIKeyHMSTWAGUHSXHCQ-CIAFOILYSA-N
XLogP1.19
TPSA103.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 51.19
H-Bond Donors ≤ 51
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

(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
(2S)-2-amino-3-methyl-1-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]butan-1-one
CID 155350585
1-[4-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one
CID 164784133
N-cyclobutyl-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 155343098
(5-methyl-1,2-oxazol-4-yl)-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
CID 155350725
(2R)-2-amino-4-methyl-1-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pentan-1-one
CID 155350687
2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-N-pyridin-3-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 155343221
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
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
4-cyclopropyl-1-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-6-yl]but-3-yn-2-one
CID 155350658
N-methyl-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidine-6-carboxamide
CID 138682526
N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-(1,3-oxazol-5-yl)thieno[2,3-d]pyrimidin-2-amine
CID 138682584

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-sulfonamide?
The IUPAC name of N,N-dimethyl-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-sulfonamide (CID 164784119) is N,N-dimethyl-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-sulfonamide.
What is the SMILES notation for N,N-dimethyl-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-sulfonamide?
The canonical SMILES for N,N-dimethyl-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-sulfonamide is Cc1cccc(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CN(S(=O)(=O)N(C)C)C3)c1.
What is the InChIKey of N,N-dimethyl-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-sulfonamide?
The InChIKey is HMSTWAGUHSXHCQ-CIAFOILYSA-N. The full InChI is InChI=1S/C20H27N7O3S/c1-15-5-4-6-16(11-15)12-21-24-20-22-18-14-27(31(28,29)25(2)3)13-17(18)19(23-20)26-7-9-30-10-8-26/h4-6,11-12H,7-10,13-14H2,1-3H3,(H,22,23,24)/b21-12+.
What are the key properties of N,N-dimethyl-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-sulfonamide?
N,N-dimethyl-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-sulfonamide has a molecular weight of 445.55 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-sulfonamide is sourced from PubChem (CID 164784119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).