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

C26H31N7O2 — CID 164784133

IUPAC1-[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
SMILESC=CC(=O)N1CC=C(N2Cc3nc(N/N=C/c4cccc(C)c4)nc(N4CCOCC4)c3C2)CC1
InChIInChI=1S/C26H31N7O2/c1-3-24(34)31-9-7-21(8-10-31)33-17-22-23(18-33)28-26(29-25(22)32-11-13-35-14-12-32)30-27-16-20-6-4-5-19(2)15-20/h3-7,15-16H,1,8-14,17-18H2,2H3,(H,28,29,30)/b27-16+
InChIKeyPOCQKLFPTQKPGU-JVWAILMASA-N
MW473.58 g/mol
LogP2.69
Rot. Bonds6

About 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

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 (PubChem CID 164784133) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID164784133
Molecular FormulaC26H31N7O2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC Name1-[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
SMILESC=CC(=O)N1CC=C(N2Cc3nc(N/N=C/c4cccc(C)c4)nc(N4CCOCC4)c3C2)CC1
InChIInChI=1S/C26H31N7O2/c1-3-24(34)31-9-7-21(8-10-31)33-17-22-23(18-33)28-26(29-25(22)32-11-13-35-14-12-32)30-27-16-20-6-4-5-19(2)15-20/h3-7,15-16H,1,8-14,17-18H2,2H3,(H,28,29,30)/b27-16+
InChIKeyPOCQKLFPTQKPGU-JVWAILMASA-N
XLogP2.69
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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
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
(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
(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
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
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
2-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-4-yl]oxyethyl morpholine-4-carboxylate
CID 11662808

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CC=C(N2Cc3nc(N/N=C/c4cccc(C)c4)nc(N4CCOCC4)c3C2)CC1.
What is the InChIKey of 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?
The InChIKey is POCQKLFPTQKPGU-JVWAILMASA-N. The full InChI is InChI=1S/C26H31N7O2/c1-3-24(34)31-9-7-21(8-10-31)33-17-22-23(18-33)28-26(29-25(22)32-11-13-35-14-12-32)30-27-16-20-6-4-5-19(2)15-20/h3-7,15-16H,1,8-14,17-18H2,2H3,(H,28,29,30)/b27-16+.
What are the key properties of 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?
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 has a molecular weight of 473.58 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164784133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).