[(2R)-1-but-2-ynoylazetidin-2-yl]methyl-[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]azanide

C25H22N5O2- — CID 163759598

IUPAC[(2R)-1-but-2-ynoylazetidin-2-yl]methyl-[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]azanide
SMILES[H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1cncnc1[N-]C[C@H]1CCN1C(=O)C#CC
InChIInChI=1S/C25H22N5O2/c1-2-6-23(31)30-14-13-19(30)15-28-25-22(16-27-17-29-25)24(26)18-9-11-21(12-10-18)32-20-7-4-3-5-8-20/h3-5,7-12,16-17,19H,13-15H2,1H3,(H-,26,27,28,29)/q-1/t19-/m1/s1
InChIKeyLXBCDYKBIFZMSG-LJQANCHMSA-N
MW424.48 g/mol
LogP4.31
Rot. Bonds7

About [(2R)-1-but-2-ynoylazetidin-2-yl]methyl-[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]azanide

[(2R)-1-but-2-ynoylazetidin-2-yl]methyl-[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]azanide (PubChem CID 163759598) has the molecular formula C25H22N5O2- and a molecular weight of 424.48 g/mol. Its IUPAC name is [(2R)-1-but-2-ynoylazetidin-2-yl]methyl-[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]azanide.

Molecular Properties

Compound Name[(2R)-1-but-2-ynoylazetidin-2-yl]methyl-[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]azanide
PubChem CID163759598
Molecular FormulaC25H22N5O2-
Molecular Weight424.48 g/mol
Exact Mass424.18
IUPAC Name[(2R)-1-but-2-ynoylazetidin-2-yl]methyl-[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]azanide
SMILES[H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1cncnc1[N-]C[C@H]1CCN1C(=O)C#CC
InChIInChI=1S/C25H22N5O2/c1-2-6-23(31)30-14-13-19(30)15-28-25-22(16-27-17-29-25)24(26)18-9-11-21(12-10-18)32-20-7-4-3-5-8-20/h3-5,7-12,16-17,19H,13-15H2,1H3,(H-,26,27,28,29)/q-1/t19-/m1/s1
InChIKeyLXBCDYKBIFZMSG-LJQANCHMSA-N
XLogP4.31
TPSA93.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopropyl-1-[4-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-yn-1-one
CID 130426893
(1-pent-2-ynoylpiperidin-4-yl)-[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]azanium
CID 163607342
1-[(2R)-2-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one
CID 130426884
4-(4-methylpiperazin-1-yl)-1-[4-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]but-2-yn-1-one
CID 130426472
[3-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]azanium
CID 145368575
[5-[4-(3-ethylphenoxy)benzenecarboximidoyl]pyrimidin-4-yl]-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]azanium
CID 145368560
1-[(2S)-2-[[3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one
CID 130409110
1-[(3R)-3-[[3-fluoro-5-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one
CID 130426938
(Z)-4-(dimethylamino)-3-methylsulfanyl-1-[6-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptan-2-yl]but-2-en-1-one
CID 130426956
(E)-4-(dimethylamino)-1-[2-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-5-azaspiro[2.4]heptan-5-yl]but-2-en-1-one
CID 145368642
3-(4-phenoxybenzenecarboximidoyl)-N-[[(2R)-pyrrolidin-2-yl]methyl]pyridin-4-amine
CID 145368639
1-[(3R)-3-[[5-(3-methyl-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 130426838

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-but-2-ynoylazetidin-2-yl]methyl-[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]azanide?
The IUPAC name of [(2R)-1-but-2-ynoylazetidin-2-yl]methyl-[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]azanide (CID 163759598) is [(2R)-1-but-2-ynoylazetidin-2-yl]methyl-[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]azanide.
What is the SMILES notation for [(2R)-1-but-2-ynoylazetidin-2-yl]methyl-[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]azanide?
The canonical SMILES for [(2R)-1-but-2-ynoylazetidin-2-yl]methyl-[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]azanide is [H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1cncnc1[N-]C[C@H]1CCN1C(=O)C#CC.
What is the InChIKey of [(2R)-1-but-2-ynoylazetidin-2-yl]methyl-[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]azanide?
The InChIKey is LXBCDYKBIFZMSG-LJQANCHMSA-N. The full InChI is InChI=1S/C25H22N5O2/c1-2-6-23(31)30-14-13-19(30)15-28-25-22(16-27-17-29-25)24(26)18-9-11-21(12-10-18)32-20-7-4-3-5-8-20/h3-5,7-12,16-17,19H,13-15H2,1H3,(H-,26,27,28,29)/q-1/t19-/m1/s1.
What are the key properties of [(2R)-1-but-2-ynoylazetidin-2-yl]methyl-[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]azanide?
[(2R)-1-but-2-ynoylazetidin-2-yl]methyl-[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]azanide has a molecular weight of 424.48 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-but-2-ynoylazetidin-2-yl]methyl-[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]azanide is sourced from PubChem (CID 163759598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).