3-[(1S)-1-[[6-amino-5-[(E)-[[(Z)-ethylideneamino]-methylhydrazinylidene]methyl]pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one

C28H28N8O — CID 172989223

IUPAC3-[(1S)-1-[[6-amino-5-[(E)-[[(Z)-ethylideneamino]-methylhydrazinylidene]methyl]pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one
SMILESCC#Cc1cccc2cc([C@H](C)Nc3ncnc(N)c3/C=N/N(C)/N=C\C)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C28H28N8O/c1-5-11-20-12-10-13-21-16-24(36(28(37)25(20)21)22-14-8-7-9-15-22)19(3)34-27-23(26(29)30-18-31-27)17-33-35(4)32-6-2/h6-10,12-19H,1-4H3,(H3,29,30,31,34)/b32-6-,33-17+/t19-/m0/s1
InChIKeyDAPDIYTWVNKVQH-ASQBCKJBSA-N
MW492.59 g/mol
LogP4.18
Rot. Bonds7

About 3-[(1S)-1-[[6-amino-5-[(E)-[[(Z)-ethylideneamino]-methylhydrazinylidene]methyl]pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one

3-[(1S)-1-[[6-amino-5-[(E)-[[(Z)-ethylideneamino]-methylhydrazinylidene]methyl]pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one (PubChem CID 172989223) has the molecular formula C28H28N8O and a molecular weight of 492.59 g/mol. Its IUPAC name is 3-[(1S)-1-[[6-amino-5-[(E)-[[(Z)-ethylideneamino]-methylhydrazinylidene]methyl]pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[[6-amino-5-[(E)-[[(Z)-ethylideneamino]-methylhydrazinylidene]methyl]pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one
PubChem CID172989223
Molecular FormulaC28H28N8O
Molecular Weight492.59 g/mol
Exact Mass492.24
IUPAC Name3-[(1S)-1-[[6-amino-5-[(E)-[[(Z)-ethylideneamino]-methylhydrazinylidene]methyl]pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one
SMILESCC#Cc1cccc2cc([C@H](C)Nc3ncnc(N)c3/C=N/N(C)/N=C\C)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C28H28N8O/c1-5-11-20-12-10-13-21-16-24(36(28(37)25(20)21)22-14-8-7-9-15-22)19(3)34-27-23(26(29)30-18-31-27)17-33-35(4)32-6-2/h6-10,12-19H,1-4H3,(H3,29,30,31,34)/b32-6-,33-17+/t19-/m0/s1
InChIKeyDAPDIYTWVNKVQH-ASQBCKJBSA-N
XLogP4.18
TPSA113.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.59
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[(1S)-1-[[6-amino-5-[(E)-[[(Z)-ethylideneamino]-methylhydrazinylidene]methyl]pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one with MolForge

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Related Compounds

3-[1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one
CID 139327956
3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one
CID 139327943
2-amino-4-[1-(1-oxo-2-phenyl-8-prop-1-ynylisoquinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile
CID 78047176
4-amino-6-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71274081
2-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-3-phenyl-5-prop-1-ynylquinazolin-4-one
CID 139327872
2-amino-4-[[(1S)-1-(8-ethynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71505693
3-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one
CID 123260550
8-chloro-2-phenyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
CID 123264128
8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;sulfane
CID 159553330
3-[(1S)-1-[[5-(ethylideneamino)-6-methylpyrimidin-4-yl]amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-phenylisoquinolin-1-one
CID 144514913
3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane
CID 162094545
8-ethyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
CID 144620577

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[[6-amino-5-[(E)-[[(Z)-ethylideneamino]-methylhydrazinylidene]methyl]pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[[6-amino-5-[(E)-[[(Z)-ethylideneamino]-methylhydrazinylidene]methyl]pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one (CID 172989223) is 3-[(1S)-1-[[6-amino-5-[(E)-[[(Z)-ethylideneamino]-methylhydrazinylidene]methyl]pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[[6-amino-5-[(E)-[[(Z)-ethylideneamino]-methylhydrazinylidene]methyl]pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[[6-amino-5-[(E)-[[(Z)-ethylideneamino]-methylhydrazinylidene]methyl]pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one is CC#Cc1cccc2cc([C@H](C)Nc3ncnc(N)c3/C=N/N(C)/N=C\C)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of 3-[(1S)-1-[[6-amino-5-[(E)-[[(Z)-ethylideneamino]-methylhydrazinylidene]methyl]pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one?
The InChIKey is DAPDIYTWVNKVQH-ASQBCKJBSA-N. The full InChI is InChI=1S/C28H28N8O/c1-5-11-20-12-10-13-21-16-24(36(28(37)25(20)21)22-14-8-7-9-15-22)19(3)34-27-23(26(29)30-18-31-27)17-33-35(4)32-6-2/h6-10,12-19H,1-4H3,(H3,29,30,31,34)/b32-6-,33-17+/t19-/m0/s1.
What are the key properties of 3-[(1S)-1-[[6-amino-5-[(E)-[[(Z)-ethylideneamino]-methylhydrazinylidene]methyl]pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one?
3-[(1S)-1-[[6-amino-5-[(E)-[[(Z)-ethylideneamino]-methylhydrazinylidene]methyl]pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one has a molecular weight of 492.59 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[[6-amino-5-[(E)-[[(Z)-ethylideneamino]-methylhydrazinylidene]methyl]pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one is sourced from PubChem (CID 172989223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).